7-Methyl-2-(m-tolyl)quinazolin-4(3H)-one

ID: ALA3633261

Chembl Id: CHEMBL3633261

PubChem CID: 137028493

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nc3cc(C)ccc3c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C16H14N2O/c1-10-4-3-5-12(8-10)15-17-14-9-11(2)6-7-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)

Standard InChI Key:  UWLCRYZNJQGYBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633261

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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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 3.21

#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: 9.89

CX Basic pKa: 4.38

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.22

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