Methyl 6-Chloro-2-{[2-oxo-2-(pyridin-2-ylamino)ethyl]thio}-1H-benzimidazole-5-carboxylate

ID: ALA4440782

Chembl Id: CHEMBL4440782

PubChem CID: 155514588

Max Phase: Preclinical

Molecular Formula: C16H13ClN4O3S

Molecular Weight: 376.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3ccccn3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C16H13ClN4O3S/c1-24-15(23)9-6-11-12(7-10(9)17)20-16(19-11)25-8-14(22)21-13-4-2-3-5-18-13/h2-7H,8H2,1H3,(H,19,20)(H,18,21,22)

Standard InChI Key:  PTMSPKJQVGUWHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440782

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.83

Molecular Weight (Monoisotopic): 376.0397

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 4.07

CX LogP: 3.16

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -2.32

References

1. Velázquez-López JM, Hernández-Campos A, Yépez-Mulia L, Téllez-Valencia A, Flores-Carrillo P, Nieto-Meneses R, Castillo R..  (2016)  Synthesis and trypanocidal activity of novel benzimidazole derivatives.,  26  (17): [PMID:27503677] [10.1016/j.bmcl.2015.08.018]

Source

Source(1):

• Scientific Literature