ID: ALA3098936

Max Phase: Preclinical

Molecular Formula: C15H11ClN2O2

Molecular Weight: 286.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)nc12

Standard InChI:  InChI=1S/C15H11ClN2O2/c1-20-12-4-2-3-11-13(12)17-14(18-15(11)19)9-5-7-10(16)8-6-9/h2-8H,1H3,(H,17,18,19)

Standard InChI Key:  LQPOBZQTJQYWPQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 286.72

Molecular Weight (Monoisotopic): 286.0509

AlogP: 3.25

#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: 8.10

CX Basic pKa: 2.64

CX LogP: 3.07

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.95

References

1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD..  (2013)  Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases.,  4  (12): [PMID:24900625] [10.1021/ml400260b]

2. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD..  (2016)  Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases.,  118  [PMID:27163581] [10.1016/j.ejmech.2016.04.041]

Source

Source(1):

• Scientific Literature