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Identification
NameGM6001
Accession NumberDB02255  (EXPT01618)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 388.4607
Monoisotopic: 388.211055404
Chemical FormulaC20H28N4O4
InChI KeyNITYDPDXAAFEIT-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids and Derivatives
Alternative parentsTryptamines and Derivatives; N-acyl Amines; Alpha Amino Acid Amides; Indoles; Benzene and Substituted Derivatives; Substituted Pyrroles; Hydroxamic Acids; Secondary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Polyamines
Substituentsindole; indole or derivative; substituted pyrrole; benzene; pyrrole; carboxamide group; hydroxamic acid; secondary carboxylic acid amide; carboxylic acid; polyamine; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the 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 his terminal nitrogen atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9257
Blood Brain Barrier + 0.7174
Caco-2 permeable - 0.6893
P-glycoprotein substrate Substrate 0.6278
P-glycoprotein inhibitor I Non-inhibitor 0.8441
P-glycoprotein inhibitor II Non-inhibitor 0.9049
Renal organic cation transporter Non-inhibitor 0.9516
CYP450 2C9 substrate Non-substrate 0.8618
CYP450 2D6 substrate Non-substrate 0.7876
CYP450 3A4 substrate Substrate 0.6018
CYP450 1A2 substrate Non-inhibitor 0.7874
CYP450 2C9 substrate Non-inhibitor 0.8053
CYP450 2D6 substrate Non-inhibitor 0.8911
CYP450 2C19 substrate Non-inhibitor 0.7102
CYP450 3A4 substrate Non-inhibitor 0.8667
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9376
Ames test Non AMES toxic 0.6111
Carcinogenicity Non-carcinogens 0.8187
Biodegradation Not ready biodegradable 0.9965
Rat acute toxicity 2.4741 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9946
hERG inhibition (predictor II) Non-inhibitor 0.9059
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.08e-02 g/lALOGPS
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 area123.32ChemAxon
rotatable bond count9ChemAxon
refractivity105.17ChemAxon
polarizability41.04ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound132519
PubChem Substance46506673
ChemSpider117009
HETGM6
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Lethal factor

Kind: protein

Organism: Bacillus anthracis

Pharmacological action: unknown

Components

Name UniProt ID Details
Lethal factor P15917 Details

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
  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
  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

2. Disintegrin and metalloproteinase domain-containing protein 28

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Disintegrin and metalloproteinase domain-containing protein 28 Q9UKQ2 Details

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

3. Aggrecan core protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Aggrecan core protein P16112 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17