Methyl 4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzoate

ID: ALA5267866

Chembl Id: CHEMBL5267866

Max Phase: Preclinical

Molecular Formula: C16H12N2O3

Molecular Weight: 280.28

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C16H12N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9H,1H3,(H,17,18,19)

Standard InChI Key:  WBNLAUIGSCBBTF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5267866

    ---

Associated Targets(Human)

TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 280.28Molecular Weight (Monoisotopic): 280.0848AlogP: 2.38#Rotatable Bonds: 2
Polar Surface Area: 72.05Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.95CX Basic pKa: 4.17CX LogP: 2.63CX LogD: 2.54
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: -0.79

References

1. Damale MG, Pathan SK, Shinde DB, Patil RH, Arote RB, Sangshetti JN..  (2020)  Insights of tankyrases: A novel target for drug discovery.,  207  [PMID:32877803] [10.1016/j.ejmech.2020.112712]

Source