ID: ALA2403429

Max Phase: Preclinical

Molecular Formula: C13H14N4S

Molecular Weight: 258.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(SCCn2ccnc2)nc2ccccc21

Standard InChI:  InChI=1S/C13H14N4S/c1-16-12-5-3-2-4-11(12)15-13(16)18-9-8-17-7-6-14-10-17/h2-7,10H,8-9H2,1H3

Standard InChI Key:  LJTRTQXRZWMXNX-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: 258.35

Molecular Weight (Monoisotopic): 258.0939

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 2.44

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -2.43

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