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Identification
Name5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
Accession NumberDB07585
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 274.709
Monoisotopic: 274.073372089
Chemical FormulaC12H11ClN6
InChI KeyYFFJXGRXFASBDL-UHFFFAOYSA-N
InChI
InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
IUPAC Name
5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine
SMILES
ClC1=CNC2=C1C(=NC=N2)N1CCC2=C(C1)N=CN2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrrolopyrimidines
SubclassNot Available
Direct parentPyrrolopyrimidines
Alternative parentsImidazopyridines; Imidazopiperidines; Aminopyrimidines and Derivatives; Substituted Pyrroles; Aryl Chlorides; Imidazoles; Tertiary Amines; Polyamines; Organochlorides
Substituentsaminopyrimidine; pyrimidine; aryl halide; aryl chloride; substituted pyrrole; azole; imidazole; pyrrole; tertiary amine; polyamine; amine; organochloride; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine.
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 + 0.9973
Blood Brain Barrier + 0.8921
Caco-2 permeable - 0.5644
P-glycoprotein substrate Substrate 0.7644
P-glycoprotein inhibitor I Non-inhibitor 0.634
P-glycoprotein inhibitor II Inhibitor 0.6523
Renal organic cation transporter Inhibitor 0.6987
CYP450 2C9 substrate Non-substrate 0.856
CYP450 2D6 substrate Non-substrate 0.6181
CYP450 3A4 substrate Substrate 0.5219
CYP450 1A2 substrate Inhibitor 0.8848
CYP450 2C9 substrate Non-inhibitor 0.7388
CYP450 2D6 substrate Inhibitor 0.5968
CYP450 2C19 substrate Non-inhibitor 0.6495
CYP450 3A4 substrate Non-inhibitor 0.7122
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8666
Ames test Non AMES toxic 0.7736
Carcinogenicity Non-carcinogens 0.9213
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.8092 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7312
hERG inhibition (predictor II) Inhibitor 0.8853
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.117ALOGPS
logP1.62ALOGPS
logP1.24ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.01ChemAxon
pKa (Strongest Basic)6.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.49 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity73.65 m3·mol-1ChemAxon
Polarizability26.86 Å3ChemAxon
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 Compound24798742
PubChem Substance99444056
ChemSpider22376891
HETCQW
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