Chymostatin

Identification

Name
Chymostatin
Accession Number
DB01683  (EXPT00915)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
9076-44-2
Weight
Average: 607.712
Monoisotopic: 607.311832068
Chemical Formula
C31H41N7O6
InChI Key
MRXDGVXSWIXTQL-LROMGURASA-N
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1
IUPAC Name
(2S)-2-{N-[(S)-[(4S)-2-imino-1,3-diazinan-4-yl]({[(1S)-3-methyl-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl})methyl]-(C-hydroxycarbonimidoyl)amino}-3-phenylpropanoic acid
SMILES
[H][C@](CC1=CC=CC=C1)(C=O)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(NC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O)[C@]1([H])CCNC(=N)N1

Pharmacology

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AmineptineThe serum concentration of Amineptine can be increased when it is combined with Chymostatin.Illicit, Withdrawn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BoceprevirThe serum concentration of Chymostatin can be decreased when it is combined with Boceprevir.Approved, Withdrawn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

References

General References
Not Available
External Links
KEGG Compound
C11308
PubChem Compound
5287931
PubChem Substance
46507872
ChemSpider
4450198
BindingDB
50210112

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 Solubility0.0368 mg/mLALOGPS
logP1.69ALOGPS
logP1.61ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area212.08 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity173.5 m3·mol-1ChemAxon
Polarizability62.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7082
Blood Brain Barrier-0.9221
Caco-2 permeable-0.703
P-glycoprotein substrateSubstrate0.8094
P-glycoprotein inhibitor INon-inhibitor0.7226
P-glycoprotein inhibitor IINon-inhibitor0.9502
Renal organic cation transporterNon-inhibitor0.8492
CYP450 2C9 substrateNon-substrate0.6187
CYP450 2D6 substrateNon-substrate0.7706
CYP450 3A4 substrateNon-substrate0.5547
CYP450 1A2 substrateNon-inhibitor0.8947
CYP450 2C9 inhibitorNon-inhibitor0.8709
CYP450 2D6 inhibitorNon-inhibitor0.922
CYP450 2C19 inhibitorNon-inhibitor0.8182
CYP450 3A4 inhibitorNon-inhibitor0.9296
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9824
Ames testNon AMES toxic0.7162
CarcinogenicityNon-carcinogens0.9257
BiodegradationNot ready biodegradable0.8206
Rat acute toxicity2.5130 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9813
hERG inhibition (predictor II)Non-inhibitor0.7955
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Phenylalanine and derivatives / Leucine and derivatives / N-carbamoyl-alpha amino acids / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Phenylpropanoic acids / Beta amino acids and derivatives / Amphetamines and derivatives / N-acyl amines / Hydropyrimidines
show 12 more
Substituents
Alpha-dipeptide / Phenylalanine or derivatives / Leucine or derivatives / N-acyl-alpha amino acid or derivatives / N-carbamoyl-alpha-amino acid / N-carbamoyl-alpha-amino acid or derivatives / Alpha-amino acid amide / 3-phenylpropanoic-acid / Beta amino acid or derivatives / N-substituted-alpha-amino acid
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
peptide (CHEBI:41470)

Targets

Kind
Protein
Organism
Pseudomonas maltophilia
Pharmacological action
Unknown
General Function
Carbon-nitrogen ligase activity, with glutamine as amido-n-donor
Specific Function
Not Available
Gene Name
pam
Uniprot ID
Q8RJN5
Uniprot Name
Peptide amidase
Molecular Weight
57078.985 Da
References
  1. 1M21: Crystal Structure Analysis Of The Peptide Amidase Pam In Complex With The Competitive Inhibitor Chymostatin [Link]

Drug created on June 13, 2005 07:24 / Updated on June 02, 2018 06:52