ID: ALA1631256

Max Phase: Preclinical

Molecular Formula: C14H12ClN3O2

Molecular Weight: 254.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc2[nH]c(C[n+]3ccccc3)nc2c1.[Cl-]

Standard InChI:  InChI=1S/C14H11N3O2.ClH/c18-14(19)10-4-5-11-12(8-10)16-13(15-11)9-17-6-2-1-3-7-17;/h1-8H,9H2,(H-,15,16,18,19);1H

Standard InChI Key:  QKIXFJHBTRAWQR-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: 254.27

Molecular Weight (Monoisotopic): 254.0924

AlogP: 1.60

#Rotatable Bonds: 3

Polar Surface Area: 69.86

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.68

CX Basic pKa: 2.74

CX LogP: -2.69

CX LogD: -2.68

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.94

References

1. Galal SA, Hegab KH, Hashem AM, Youssef NS..  (2010)  Synthesis and antitumor activity of novel benzimidazole-5-carboxylic acid derivatives and their transition metal complexes as topoisomerease II inhibitors.,  45  (12): [PMID:20884089] [10.1016/j.ejmech.2010.09.023]

2. Liu T, Sun C, Xing X, Jing L, Tan R, Luo Y, Huang W, Song H, Li Z, Zhao Y..  (2012)  Synthesis and evaluation of 2-[2-(phenylthiomethyl)-1H-benzo[d] imidazol-1-yl)acetohydrazide derivatives as antitumor agents.,  22  (9): [PMID:22483608] [10.1016/j.bmcl.2012.03.061]

Source

Source(1):

• Scientific Literature