Identification
Name3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
Accession NumberDB07514
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: 397.4723
Monoisotopic: 397.190260383
Chemical FormulaC24H23N5O
InChI KeyLHLGUOHREUTYTO-UHFFFAOYSA-N
InChI
InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
IUPAC Name
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one
SMILES
CC1=C(C(=O)N(C=C1)C1=CC=C2C(NCC2(C)C)=C1)C1=CC2=CN=C(N)N=C2C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Vascular endothelial growth factor receptor 2ProteinunknownNot AvailableHumanP35968 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 Solubility0.0112 mg/mLALOGPS
logP3.5ALOGPS
logP3.37ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)16.46ChemAxon
pKa (Strongest Basic)4.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.14 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity121.22 m3·mol-1ChemAxon
Polarizability44.87 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+0.9401
Caco-2 permeable-0.578
P-glycoprotein substrateSubstrate0.5202
P-glycoprotein inhibitor INon-inhibitor0.5408
P-glycoprotein inhibitor IIInhibitor0.7591
Renal organic cation transporterNon-inhibitor0.7879
CYP450 2C9 substrateNon-substrate0.7981
CYP450 2D6 substrateNon-substrate0.7805
CYP450 3A4 substrateSubstrate0.73
CYP450 1A2 substrateInhibitor0.581
CYP450 2C9 inhibitorNon-inhibitor0.6195
CYP450 2D6 inhibitorNon-inhibitor0.7519
CYP450 2C19 inhibitorNon-inhibitor0.677
CYP450 3A4 inhibitorNon-inhibitor0.6479
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.523
Ames testNon AMES toxic0.5717
CarcinogenicityNon-carcinogens0.8879
BiodegradationNot ready biodegradable0.9948
Rat acute toxicity2.7916 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.992
hERG inhibition (predictor II)Inhibitor0.6345
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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazanaphthalenes
Direct ParentQuinazolinamines
Alternative ParentsIndolines / Secondary alkylarylamines / Pyridinones / Aminopyrimidines and derivatives / Aralkylamines / Methylpyridines / Dihydropyridines / Primary aromatic amines / Benzenoids / Heteroaromatic compounds
SubstituentsQuinazolinamine / Indole or derivatives / Dihydroindole / Aminopyrimidine / Dihydropyridine / Methylpyridine / Aralkylamine / Pyridinone / Secondary aliphatic/aromatic amine / Hydropyridine
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Vascular endothelial growth factor-activated receptor activity
Specific Function:
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and embryonic hematopoiesis. Promotes proliferation, survival, migration and differentiation of endothelial cells. Promotes reorganization of the actin cytoskeleton. Isoforms lacking a transmembrane domai...
Gene Name:
KDR
Uniprot ID:
P35968
Uniprot Name:
Vascular endothelial growth factor receptor 2
Molecular Weight:
151525.555 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 15:23 / Updated on June 11, 2017 21:09