2-(2-(Dimethylamino)phenyl)-7-methylquinazolin-4(3H)-one

ID: ALA3633268

Chembl Id: CHEMBL3633268

PubChem CID: 137028500

Max Phase: Preclinical

Molecular Formula: C17H17N3O

Molecular Weight: 279.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(-c3ccccc3N(C)C)nc2c1

Standard InChI:  InChI=1S/C17H17N3O/c1-11-8-9-12-14(10-11)18-16(19-17(12)21)13-6-4-5-7-15(13)20(2)3/h4-10H,1-3H3,(H,18,19,21)

Standard InChI Key:  LLSNCRZEAXMFSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633268

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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: 279.34

Molecular Weight (Monoisotopic): 279.1372

AlogP: 2.96

#Rotatable Bonds: 2

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.84

CX Basic pKa: 3.92

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.10

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