Identification
Name1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Accession NumberDB08052
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII5B9VB06146
CAS numberNot Available
WeightAverage: 319.3638
Monoisotopic: 319.154543579
Chemical FormulaC17H17N7
InChI KeyNVRXTLZYXZNATH-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
IUPAC Name
1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILES
NC1=C2C(=NC=N1)N(N=C2C1=CC2=C(NC=C2)N=C1)C1CCCC1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Proto-oncogene tyrosine-protein kinase SrcProteinunknownNot AvailableHumanP12931 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0814 mg/mLALOGPS
logP2.35ALOGPS
logP2.27ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.95ChemAxon
pKa (Strongest Basic)6.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.3 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.98 m3·mol-1ChemAxon
Polarizability34.55 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9617
Caco-2 permeable+0.5731
P-glycoprotein substrateNon-substrate0.5707
P-glycoprotein inhibitor INon-inhibitor0.9063
P-glycoprotein inhibitor IINon-inhibitor0.707
Renal organic cation transporterNon-inhibitor0.5826
CYP450 2C9 substrateNon-substrate0.87
CYP450 2D6 substrateNon-substrate0.8359
CYP450 3A4 substrateNon-substrate0.6243
CYP450 1A2 substrateInhibitor0.7935
CYP450 2C9 inhibitorNon-inhibitor0.6989
CYP450 2D6 inhibitorNon-inhibitor0.9281
CYP450 2C19 inhibitorInhibitor0.6698
CYP450 3A4 inhibitorNon-inhibitor0.5164
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8445
Ames testAMES toxic0.6267
CarcinogenicityNon-carcinogens0.8761
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3839 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8746
hERG inhibition (predictor II)Non-inhibitor0.6176
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyridines and derivatives
Direct ParentPyrazolylpyridines
Alternative ParentsPyrrolopyridines / Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Primary aromatic amines / Imidolactams / Pyrroles / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
Substituents3-pyrazolylpyridine / Pyrazolo[3,4-d]pyrimidine / Pyrazolopyrimidine / Pyrrolopyridine / Aminopyrimidine / Primary aromatic amine / Pyrimidine / Imidolactam / Azole / Pyrazole
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorspyrazolopyrimidine, pyrrolopyridine (CHEBI:50915 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Sh3/sh2 adaptor activity
Specific Function:
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion receptors, receptor protein tyrosine kinases, G protein-coupled receptors as well as cytokine receptors. Participates in signaling pathways that control a diverse spectrum of biological activities including...
Gene Name:
SRC
Uniprot ID:
P12931
Uniprot Name:
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight:
59834.295 Da
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:10592235 ]
Drug created on September 15, 2010 15:28 / Updated on June 11, 2017 21:14