Identification

Name
GM6001
Accession Number
DB02255  (EXPT01618)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
I0403ML141
CAS number
Not Available
Weight
Average: 388.4607
Monoisotopic: 388.211055404
Chemical Formula
C20H28N4O4
InChI Key
NITYDPDXAAFEIT-DYVFJYSZSA-N
InChI
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
IUPAC Name
(2R)-N'-hydroxy-N-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide
SMILES
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(=O)NC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULethal factorNot AvailableBacillus anthracis
UDisintegrin and metalloproteinase domain-containing protein 28Not AvailableHuman
UAggrecan core proteinNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with GM6001.Approved, Investigational
AlfuzosinThe serum concentration of Alfuzosin can be increased when it is combined with GM6001.Approved, Investigational
AlprazolamThe serum concentration of Alprazolam can be increased when it is combined with GM6001.Approved, Illicit, Investigational
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be decreased when it is combined with GM6001.Experimental, Investigational
AmineptineThe serum concentration of Amineptine can be increased when it is combined with GM6001.Illicit, Withdrawn
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with GM6001.Approved
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with GM6001.Approved
AmitriptylinoxideThe serum concentration of Amitriptylinoxide can be increased when it is combined with GM6001.Approved, Investigational
AmoxapineThe serum concentration of Amoxapine can be increased when it is combined with GM6001.Approved
BoceprevirThe serum concentration of GM6001 can be decreased when it is combined with Boceprevir.Approved, Withdrawn
BromocriptineThe serum concentration of Bromocriptine can be increased when it is combined with GM6001.Approved, Investigational
ButriptylineThe serum concentration of Butriptyline can be increased when it is combined with GM6001.Approved
CabergolineThe serum concentration of Cabergoline can be increased when it is combined with GM6001.Approved
CarbamazepineThe metabolism of GM6001 can be increased when combined with Carbamazepine.Approved, Investigational
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with GM6001.Approved
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with GM6001.Approved, Investigational, Vet Approved
CyclophosphamideThe risk or severity of adverse effects can be increased when GM6001 is combined with Cyclophosphamide.Approved, Investigational
CyclosporineThe serum concentration of Cyclosporine can be increased when it is combined with GM6001.Approved, Investigational, Vet Approved
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with GM6001.Approved
DesipramineThe serum concentration of Desipramine can be increased when it is combined with GM6001.Approved, Investigational
DibenzepinThe serum concentration of Dibenzepin can be increased when it is combined with GM6001.Experimental
DiethylstilbestrolThe serum concentration of Diethylstilbestrol can be decreased when it is combined with GM6001.Approved, Investigational
DigoxinThe serum concentration of Digoxin can be increased when it is combined with GM6001.Approved
DihydroergotamineThe serum concentration of Dihydroergotamine can be increased when it is combined with GM6001.Approved, Investigational
DiltiazemThe metabolism of Diltiazem can be decreased when combined with GM6001.Approved, Investigational
DimetacrineThe serum concentration of Dimetacrine can be increased when it is combined with GM6001.Approved, Withdrawn
DosulepinThe serum concentration of Dosulepin can be increased when it is combined with GM6001.Approved
DoxepinThe serum concentration of Doxepin can be increased when it is combined with GM6001.Approved, Investigational
DyphyllineThe serum concentration of Dyphylline can be decreased when it is combined with GM6001.Approved
EnfuvirtideThe serum concentration of Enfuvirtide can be increased when it is combined with GM6001.Approved, Investigational
Ergoloid mesylateThe serum concentration of Ergoloid mesylate can be increased when it is combined with GM6001.Approved
ErgonovineThe serum concentration of Ergonovine can be increased when it is combined with GM6001.Approved
ErgotamineThe serum concentration of Ergotamine can be increased when it is combined with GM6001.Approved
EstradiolThe serum concentration of Estradiol can be decreased when it is combined with GM6001.Approved, Investigational, Vet Approved
Estradiol cypionateThe serum concentration of Estradiol cypionate can be decreased when it is combined with GM6001.Approved, Investigational, Vet Approved
Estradiol valerateThe serum concentration of Estradiol valerate can be decreased when it is combined with GM6001.Approved, Investigational, Vet Approved
Ethinyl EstradiolThe serum concentration of Ethinyl Estradiol can be decreased when it is combined with GM6001.Approved
EtravirineThe serum concentration of Etravirine can be decreased when it is combined with GM6001.Approved
GarlicThe serum concentration of GM6001 can be decreased when it is combined with Garlic.Approved, Nutraceutical
ImipramineThe serum concentration of Imipramine can be increased when it is combined with GM6001.Approved
IprindoleThe serum concentration of Iprindole can be increased when it is combined with GM6001.Experimental
LofepramineThe serum concentration of Lofepramine can be increased when it is combined with GM6001.Experimental
LovastatinThe serum concentration of Lovastatin can be increased when it is combined with GM6001.Approved, Investigational
MelitracenThe serum concentration of Melitracen can be increased when it is combined with GM6001.Experimental, Investigational
MestranolThe serum concentration of Mestranol can be decreased when it is combined with GM6001.Approved
MethylergometrineThe serum concentration of Methylergometrine can be increased when it is combined with GM6001.Approved
MidazolamThe serum concentration of Midazolam can be increased when it is combined with GM6001.Approved, Illicit
NefazodoneThe serum concentration of Nefazodone can be increased when it is combined with GM6001.Approved, Withdrawn
NortriptylineThe serum concentration of Nortriptyline can be increased when it is combined with GM6001.Approved
OpipramolThe serum concentration of Opipramol can be increased when it is combined with GM6001.Investigational
PethidineThe risk or severity of adverse effects can be increased when GM6001 is combined with Pethidine.Approved
ProtriptylineThe serum concentration of Protriptyline can be increased when it is combined with GM6001.Approved
RiociguatThe serum concentration of Riociguat can be increased when it is combined with GM6001.Approved
SildenafilThe serum concentration of Sildenafil can be increased when it is combined with GM6001.Approved, Investigational
SimvastatinThe serum concentration of Simvastatin can be increased when it is combined with GM6001.Approved
St. John's WortThe metabolism of GM6001 can be increased when combined with St. John's Wort.Approved, Investigational, Nutraceutical
TacrolimusThe metabolism of Tacrolimus can be decreased when combined with GM6001.Approved, Investigational
TemsirolimusThe risk or severity of adverse effects can be increased when GM6001 is combined with Temsirolimus.Approved
TheophyllineThe serum concentration of Theophylline can be decreased when it is combined with GM6001.Approved
TianeptineThe serum concentration of Tianeptine can be increased when it is combined with GM6001.Approved, Investigational
TipranavirThe serum concentration of GM6001 can be decreased when it is combined with Tipranavir.Approved, Investigational
TriazolamThe serum concentration of Triazolam can be increased when it is combined with GM6001.Approved, Investigational
TrimipramineThe serum concentration of Trimipramine can be increased when it is combined with GM6001.Approved
Valproic AcidThe serum concentration of Valproic Acid can be decreased when it is combined with GM6001.Approved, Investigational
VerapamilThe metabolism of Verapamil can be decreased when combined with GM6001.Approved
ZidovudineThe serum concentration of Zidovudine can be decreased when it is combined with GM6001.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
132519
PubChem Substance
46506673
ChemSpider
117009
BindingDB
50062351
ChEBI
137236
ChEMBL
CHEMBL19611
HET
GM6
Wikipedia
Ilomastat
PDB Entries
1pwu / 2dw0 / 2dw1 / 2e3x / 2erp / 4pkw

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0408 mg/mLALOGPS
logP1.23ALOGPS
logP1.15ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.9ChemAxon
pKa (Strongest Basic)-0.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area123.32 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity105.17 m3·mol-1ChemAxon
Polarizability41.04 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9257
Blood Brain Barrier+0.7174
Caco-2 permeable-0.6893
P-glycoprotein substrateSubstrate0.6278
P-glycoprotein inhibitor INon-inhibitor0.8441
P-glycoprotein inhibitor IINon-inhibitor0.9049
Renal organic cation transporterNon-inhibitor0.9516
CYP450 2C9 substrateNon-substrate0.8618
CYP450 2D6 substrateNon-substrate0.7876
CYP450 3A4 substrateSubstrate0.6018
CYP450 1A2 substrateNon-inhibitor0.7874
CYP450 2C9 inhibitorNon-inhibitor0.8053
CYP450 2D6 inhibitorNon-inhibitor0.8911
CYP450 2C19 inhibitorNon-inhibitor0.7102
CYP450 3A4 inhibitorNon-inhibitor0.8667
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9376
Ames testNon AMES toxic0.6111
CarcinogenicityNon-carcinogens0.8187
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.4741 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9946
hERG inhibition (predictor II)Non-inhibitor0.9059
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
Tryptamines and derivatives / Alpha amino acid amides / 3-alkylindoles / Substituted pyrroles / N-acyl amines / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Hydroxamic acids / Azacyclic compounds
show 5 more
Substituents
N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Triptan / 3-alkylindole / Indole / Indole or derivatives / Fatty amide / N-acyl-amine / Substituted pyrrole / Benzenoid
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Bacillus anthracis
Pharmacological action
Unknown
General Function
Metallopeptidase activity
Specific Function
One of the three proteins composing the anthrax toxin, the agent which infects many mammalian species and that may cause death. LF is the lethal factor that, when associated with PA, causes death. ...
Gene Name
lef
Uniprot ID
P15917
Uniprot Name
Lethal factor
Molecular Weight
93769.58 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. ...
Gene Name
ADAM28
Uniprot ID
Q9UKQ2
Uniprot Name
Disintegrin and metalloproteinase domain-containing protein 28
Molecular Weight
87147.04 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This proteoglycan is a major component of extracellular matrix of cartilagenous tissues. A major function of this protein is to resist compression in cartilage. It binds avidly to hyaluronic acid v...
Gene Name
ACAN
Uniprot ID
P16112
Uniprot Name
Aggrecan core protein
Molecular Weight
250190.95 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 02, 2018 07:00