7-Methyl-2-(naphthalen-1-yl)quinazolin-4(3H)-one

ID: ALA3633259

Chembl Id: CHEMBL3633259

PubChem CID: 137028491

Max Phase: Preclinical

Molecular Formula: C19H14N2O

Molecular Weight: 286.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(-c3cccc4ccccc34)nc2c1

Standard InChI:  InChI=1S/C19H14N2O/c1-12-9-10-16-17(11-12)20-18(21-19(16)22)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,20,21,22)

Standard InChI Key:  HELNJEZGIDDDKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633259

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 286.33

Molecular Weight (Monoisotopic): 286.1106

AlogP: 4.05

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.79

CX Basic pKa: 4.24

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -0.92

References

1. Khadka DB, Tran GH, Shin S, Nguyen HT, Cao HT, Zhao C, Jin Y, Van HT, Chau MV, Kwon Y, Le TN, Cho WJ..  (2015)  Substituted 2-arylquinazolinones: Design, synthesis, and evaluation of cytotoxicity and inhibition of topoisomerases.,  103  [PMID:26334499] [10.1016/j.ejmech.2015.08.040]

Source

Source(1):

• Scientific Literature