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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 Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 377.3966
Monoisotopic: 377.148789499
Chemical FormulaC20H19N5O3
InChI KeyInChIKey=YENZSPIOXMNEFF-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Methoxyaniline
  • Pyrrolopyrimidine
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Aminopyridine
  • Alkyl aryl ether
  • Benzenoid
  • Substituted pyrrole
  • Pyrimidine
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Secondary amine
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot 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

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
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 ]
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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05