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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 291.3106
Monoisotopic: 291.123243451
Chemical FormulaC15H13N7
InChI KeyInChIKey=OKGCSZUKOGMZAL-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassTriazoles
Direct parentPhenyltriazoles
Alternative parentsPyrrolopyrimidines; Aminopyrimidines and Derivatives; Benzene and Substituted Derivatives; Pyrroles; Polyamines; Secondary Amines
Substituentspyrrolopyrimidine; aminopyrimidine; pyrimidine; benzene; pyrrole; polyamine; secondary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenyltriazoles. These are organic aromatic compounds containing a phenyl group sustituted with a triazole ring.
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 + 1.0
Blood Brain Barrier + 0.9224
Caco-2 permeable + 0.6172
P-glycoprotein substrate Non-substrate 0.6026
P-glycoprotein inhibitor I Non-inhibitor 0.6478
P-glycoprotein inhibitor II Inhibitor 0.5538
Renal organic cation transporter Non-inhibitor 0.8197
CYP450 2C9 substrate Non-substrate 0.8167
CYP450 2D6 substrate Non-substrate 0.9048
CYP450 3A4 substrate Non-substrate 0.622
CYP450 1A2 substrate Inhibitor 0.9744
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.894
CYP450 2C19 substrate Inhibitor 0.8089
CYP450 3A4 substrate Inhibitor 0.7377
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9275
Ames test AMES toxic 0.6062
Carcinogenicity Non-carcinogens 0.8198
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5369 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9355
hERG inhibition (predictor II) Non-inhibitor 0.7436
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.42e-02 g/lALOGPS
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 area95.17ChemAxon
rotatable bond count3ChemAxon
refractivity95.27ChemAxon
polarizability30.27ChemAxon
number of rings4ChemAxon
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 Compound24798741
PubChem Substance99444055
ChemSpider22376890
HETCQU
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on September 15, 2010 15:23 / Updated on September 16, 2013 18:07