ID: ALA4285686

Max Phase: Preclinical

Molecular Formula: C17H10ClN3O3

Molecular Weight: 339.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2cc3c(cc2cc1-c1nc2cc(Cl)ccc2[nH]1)OCO3

Standard InChI:  InChI=1S/C17H10ClN3O3/c18-9-1-2-11-13(5-9)20-16(19-11)10-3-8-4-14-15(24-7-23-14)6-12(8)21-17(10)22/h1-6H,7H2,(H,19,20)(H,21,22)

Standard InChI Key:  PPXHZYYBXJHHML-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: 339.74

Molecular Weight (Monoisotopic): 339.0411

AlogP: 3.45

#Rotatable Bonds: 1

Polar Surface Area: 80.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.04

CX Basic pKa: 2.21

CX LogP: 3.16

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.97

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