7-Methyl-2-(3-(trifluoromethoxy)phenyl)quinazolin-4(3H)-one

ID: ALA3633265

Chembl Id: CHEMBL3633265

PubChem CID: 137028497

Max Phase: Preclinical

Molecular Formula: C16H11F3N2O2

Molecular Weight: 320.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1

Standard InChI:  InChI=1S/C16H11F3N2O2/c1-9-5-6-12-13(7-9)20-14(21-15(12)22)10-3-2-4-11(8-10)23-16(17,18)19/h2-8H,1H3,(H,20,21,22)

Standard InChI Key:  MAGGLYWOINJCIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633265

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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: 320.27

Molecular Weight (Monoisotopic): 320.0773

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.83

CX Basic pKa: 3.89

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.27

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