(5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid
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Identification
- Generic Name
- (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid
- DrugBank Accession Number
- DB01765
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 292.2888
Monoisotopic: 292.08479226 - Chemical Formula
- C17H12N2O3
- Synonyms
- (5-oxo-5,6-dihydro-indolo[1,2-a]quinazolin-7-yl)-acetic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCasein kinase II subunit alpha Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 391670-48-7
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447682
- PubChem Substance
- 46507899
- ChemSpider
- 394703
- BindingDB
- 11319
- ChEMBL
- CHEMBL92361
- ZINC
- ZINC000002047511
- PDBe Ligand
- IQA
- PDB Entries
- 1om1
Clinical Trials
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
Property Value Source Water Solubility 0.13 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.8 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 4.17 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 92.17 m3·mol-1 Chemaxon Polarizability 29.92 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.979 Blood Brain Barrier + 0.9139 Caco-2 permeable - 0.7338 P-glycoprotein substrate Non-substrate 0.6897 P-glycoprotein inhibitor I Non-inhibitor 0.9576 P-glycoprotein inhibitor II Non-inhibitor 0.9562 Renal organic cation transporter Non-inhibitor 0.9066 CYP450 2C9 substrate Non-substrate 0.7899 CYP450 2D6 substrate Non-substrate 0.8019 CYP450 3A4 substrate Non-substrate 0.6542 CYP450 1A2 substrate Non-inhibitor 0.6095 CYP450 2C9 inhibitor Non-inhibitor 0.7034 CYP450 2D6 inhibitor Non-inhibitor 0.7606 CYP450 2C19 inhibitor Non-inhibitor 0.8307 CYP450 3A4 inhibitor Non-inhibitor 0.9514 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.923 Ames test Non AMES toxic 0.6873 Carcinogenicity Non-carcinogens 0.9019 Biodegradation Not ready biodegradable 0.9285 Rat acute toxicity 2.2271 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9918 hERG inhibition (predictor II) Non-inhibitor 0.9371
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-0490000000-fd31bcabcaac1bab507d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-8e280236487a21e3b7a6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-120e83cebcfc76e5c342 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-9e7fb6d0b3ad8cfc7c67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-0090000000-fade4f71e3c4bcefb490 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-0090000000-c37d765562f7b0b1cece Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0390000000-5a03e4abbb21b36d1c6d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.90495 predictedDeepCCS 1.0 (2019) [M+H]+ 163.26295 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.35611 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCasein kinase II subunit alpha
- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52