ID: ALA4277308

Max Phase: Preclinical

Molecular Formula: C16H10ClN3O

Molecular Weight: 295.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2ccccc2cc1-c1nc2cc(Cl)ccc2[nH]1

Standard InChI:  InChI=1S/C16H10ClN3O/c17-10-5-6-13-14(8-10)19-15(18-13)11-7-9-3-1-2-4-12(9)20-16(11)21/h1-8H,(H,18,19)(H,20,21)

Standard InChI Key:  DXOHCQPYGGDAGK-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: 295.73

Molecular Weight (Monoisotopic): 295.0512

AlogP: 3.72

#Rotatable Bonds: 1

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.04

CX Basic pKa: 2.21

CX LogP: 3.53

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.25

References

1. Kuang WB, Huang RZ, Qin JL, Lu X, Qin QP, Zou BQ, Chen ZF, Liang H, Zhang Y..  (2018)  Design, synthesis and pharmacological evaluation of new 3-(1H-benzimidazol-2-yl)quinolin-2(1H)-one derivatives as potential antitumor agents.,  157  [PMID:30092368] [10.1016/j.ejmech.2018.07.066]

Source

Source(1):

• Scientific Literature