Identification
Name7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
Accession NumberDB07248
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
UNIINot Available
CAS numberNot Available
WeightAverage: 377.3966
Monoisotopic: 377.148789499
Chemical FormulaC20H19N5O3
InChI KeyYENZSPIOXMNEFF-UHFFFAOYSA-N
InChI
InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
IUPAC Name
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES
COC1=CC(NC2=NC=C3C=CN(C3=N2)C2=CC=CC=N2)=CC(OC)=C1OC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Focal adhesion kinase 1ProteinunknownNot AvailableHumanQ05397 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 Solubility0.0488 mg/mLALOGPS
logP3.19ALOGPS
logP2.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.24ChemAxon
pKa (Strongest Basic)6.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.32 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.73 m3·mol-1ChemAxon
Polarizability39.2 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9858
Caco-2 permeable+0.7156
P-glycoprotein substrateNon-substrate0.719
P-glycoprotein inhibitor IInhibitor0.6373
P-glycoprotein inhibitor IIInhibitor0.8087
Renal organic cation transporterNon-inhibitor0.8101
CYP450 2C9 substrateNon-substrate0.8031
CYP450 2D6 substrateNon-substrate0.8298
CYP450 3A4 substrateSubstrate0.5613
CYP450 1A2 substrateInhibitor0.6741
CYP450 2C9 inhibitorInhibitor0.5935
CYP450 2D6 inhibitorNon-inhibitor0.6734
CYP450 2C19 inhibitorInhibitor0.6511
CYP450 3A4 inhibitorNon-inhibitor0.6135
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5337
Ames testAMES toxic0.6529
CarcinogenicityNon-carcinogens0.9115
BiodegradationNot ready biodegradable0.9835
Rat acute toxicity2.3466 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8884
hERG inhibition (predictor II)Non-inhibitor0.7167
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPyrrolopyrimidines
Direct ParentPyrrolo[2,3-d]pyrimidines
Alternative ParentsMethoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds
SubstituentsPyrrolo[2,3-d]pyrimidine / Methoxyaniline / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Aniline or substituted anilines / Alkyl aryl ether / Aminopyrimidine / Monocyclic benzene moiety
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorspyridines, pyrrolopyrimidine (CHEBI:40262 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Signal transducer activity
Specific Function:
Non-receptor protein-tyrosine kinase that plays an essential role in regulating cell migration, adhesion, spreading, reorganization of the actin cytoskeleton, formation and disassembly of focal adhesions and cell protrusions, cell cycle progression, cell proliferation and apoptosis. Required for early embryonic development and placenta development. Required for embryonic angiogenesis, normal ca...
Gene Name:
PTK2
Uniprot ID:
Q05397
Uniprot Name:
Focal adhesion kinase 1
Molecular Weight:
119232.025 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 15:19 / Updated on June 11, 2017 21:06