(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid

Identification

Name
(5-Oxo-5,6-Dihydro-Indolo[1,2-a]Quinazolin-7-Yl)-Acetic Acid
Accession Number
DB01765  (EXPT01927)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.2888
Monoisotopic: 292.08479226
Chemical Formula
C17H12N2O3
InChI Key
INSBKYCYLCEBOD-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447682
PubChem Substance
46507899
ChemSpider
394703
BindingDB
11319
ChEMBL
CHEMBL92361
HET
IQA
PDB Entries
1om1

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Indoloquinazolines
Alternative Parents
Indole-3-acetic acid derivatives / 3-alkylindoles / Pyrimidones / Substituted pyrroles / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Lactams / Azacyclic compounds / Carboxylic acids
show 6 more
Substituents
Indoloquinazoline / Indole-3-acetic acid derivative / 3-alkylindole / Indole / Indole or derivatives / Pyrimidone / Benzenoid / Substituted pyrrole / Pyrimidine / Vinylogous amide
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:48