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Identification
NameN-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Accession NumberDB07584
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 291.3106
Monoisotopic: 291.123243451
Chemical FormulaC15H13N7
InChI KeyOKGCSZUKOGMZAL-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
IUPAC Name
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES
CC1=NN=C(N1)C1=CC=CC=C1NC1=NC=NC2=C1C=CN2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenyl-1,3,4-triazoles. These are organic compounds containing a 1,3,4-triazole substituted by a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentPhenyl-1,3,4-triazoles
Alternative Parents
Substituents
  • Phenyl-1,3,4-triazole
  • Phenyl-1,2,4-triazole
  • Pyrrolopyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9224
Caco-2 permeable+0.6172
P-glycoprotein substrateNon-substrate0.6026
P-glycoprotein inhibitor INon-inhibitor0.6478
P-glycoprotein inhibitor IIInhibitor0.5538
Renal organic cation transporterNon-inhibitor0.8197
CYP450 2C9 substrateNon-substrate0.8167
CYP450 2D6 substrateNon-substrate0.9048
CYP450 3A4 substrateNon-substrate0.622
CYP450 1A2 substrateInhibitor0.9744
CYP450 2C9 substrateInhibitor0.5
CYP450 2D6 substrateNon-inhibitor0.894
CYP450 2C19 substrateInhibitor0.8089
CYP450 3A4 substrateInhibitor0.7377
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9275
Ames testAMES toxic0.6062
CarcinogenicityNon-carcinogens0.8198
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5369 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9355
hERG inhibition (predictor II)Non-inhibitor0.7436
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0442 mg/mLALOGPS
logP2.4ALOGPS
logP1.62ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)6.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.17 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.27 m3·mol-1ChemAxon
Polarizability30.27 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. RAC-alpha serine/threonine-protein kinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
RAC-alpha serine/threonine-protein kinase P31749 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

2. Glycogen synthase kinase-3 beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycogen synthase kinase-3 beta P49841 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 September 15, 2010 15:23 / Updated on September 16, 2013 18:07