2-(2-Fluorophenyl)-7-methylquinazolin-4(3H)-one

ID: ALA3633266

Chembl Id: CHEMBL3633266

PubChem CID: 137028498

Max Phase: Preclinical

Molecular Formula: C15H11FN2O

Molecular Weight: 254.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(-c3ccccc3F)nc2c1

Standard InChI:  InChI=1S/C15H11FN2O/c1-9-6-7-11-13(8-9)17-14(18-15(11)19)10-4-2-3-5-12(10)16/h2-8H,1H3,(H,17,18,19)

Standard InChI Key:  ZNCPUGBNTAKLAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633266

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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: 254.26

Molecular Weight (Monoisotopic): 254.0855

AlogP: 3.04

#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: 9.46

CX Basic pKa: 2.80

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.41

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