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Identification
Name(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid
Accession NumberDB01765  (EXPT01927)
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: 292.2888
Monoisotopic: 292.08479226
Chemical FormulaC17H12N2O3
InChI KeyINSBKYCYLCEBOD-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
IUPAC Name
2-{5-oxo-5H,6H-indolo[1,2-a]quinazolin-7-yl}acetic acid
SMILES
OC(=O)CC1=C2NC(=O)C3=CC=CC=C3N2C2=C1C=CC=C2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Casein kinase II subunit alphaProteinunknownNot AvailableHumanP68400 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.979
Blood Brain Barrier+0.9139
Caco-2 permeable-0.7338
P-glycoprotein substrateNon-substrate0.6897
P-glycoprotein inhibitor INon-inhibitor0.9576
P-glycoprotein inhibitor IINon-inhibitor0.9562
Renal organic cation transporterNon-inhibitor0.9066
CYP450 2C9 substrateNon-substrate0.7899
CYP450 2D6 substrateNon-substrate0.8019
CYP450 3A4 substrateNon-substrate0.6542
CYP450 1A2 substrateNon-inhibitor0.6095
CYP450 2C9 inhibitorNon-inhibitor0.7034
CYP450 2D6 inhibitorNon-inhibitor0.7606
CYP450 2C19 inhibitorNon-inhibitor0.8307
CYP450 3A4 inhibitorNon-inhibitor0.9514
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.923
Ames testNon AMES toxic0.6873
CarcinogenicityNon-carcinogens0.9019
BiodegradationNot ready biodegradable0.9285
Rat acute toxicity2.2271 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9918
hERG inhibition (predictor II)Non-inhibitor0.9371
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 Solubility0.13 mg/mLALOGPS
logP2.3ALOGPS
logP2.24ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.33 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.17 m3·mol-1ChemAxon
Polarizability29.92 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoloquinazolines. These are polycyclic aromatic compounds containing an indole fused to a quinazoline. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Quinazoline is a heterocyclic compound consisting of two fused six-membered simple aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassQuinazolines
Direct ParentIndoloquinazolines
Alternative Parents
Substituents
  • Indoloquinazoline
  • Indole-3-acetic acid derivative
  • Indole or derivatives
  • Indole
  • Pyrimidone
  • Benzenoid
  • Substituted pyrrole
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Lactam
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
Gene Name:
CSNK2A1
Uniprot ID:
P68400
Molecular Weight:
45143.25 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 June 13, 2005 07:24 / Updated on August 17, 2016 12:23