ID: ALA2403426

Max Phase: Preclinical

Molecular Formula: C12H12N4S

Molecular Weight: 244.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2[nH]c(SCCn3ccnc3)nc2c1

Standard InChI:  InChI=1S/C12H12N4S/c1-2-4-11-10(3-1)14-12(15-11)17-8-7-16-6-5-13-9-16/h1-6,9H,7-8H2,(H,14,15)

Standard InChI Key:  YNBAKXKCYCILLZ-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: 244.32

Molecular Weight (Monoisotopic): 244.0783

AlogP: 2.55

#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: 10.47

CX Basic pKa: 6.52

CX LogP: 2.22

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.72

Np Likeness Score: -2.36

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