ID: ALA2403428

Max Phase: Preclinical

Molecular Formula: C12H10Cl2N4S

Molecular Weight: 313.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cc2nc(SCCn3ccnc3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C12H10Cl2N4S/c13-8-5-10-11(6-9(8)14)17-12(16-10)19-4-3-18-2-1-15-7-18/h1-2,5-7H,3-4H2,(H,16,17)

Standard InChI Key:  PLFRMWXFTSQEHB-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: 313.21

Molecular Weight (Monoisotopic): 312.0003

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.14

CX Basic pKa: 6.52

CX LogP: 3.43

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -2.32

References

1. Pérez-Villanueva J, Hernández-Campos A, Yépez-Mulia L, Méndez-Cuesta C, Méndez-Lucio O, Hernández-Luis F, Castillo R..  (2013)  Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives.,  23  (14): [PMID:23731944] [10.1016/j.bmcl.2013.05.012]

Source

Source(1):

• Scientific Literature