ID: ALA2403413

Max Phase: Preclinical

Molecular Formula: C14H14N4O2S

Molecular Weight: 302.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H14N4O2S/c1-20-13(19)10-2-3-11-12(8-10)17-14(16-11)21-7-6-18-5-4-15-9-18/h2-5,8-9H,6-7H2,1H3,(H,16,17)

Standard InChI Key:  VWFWHHPUYVYAMQ-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: 302.36

Molecular Weight (Monoisotopic): 302.0837

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa: 6.52

CX LogP: 2.22

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -2.09

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