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

ID: ALA4443832

Chembl Id: CHEMBL4443832

PubChem CID: 155516816

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O3S2

Molecular Weight: 382.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20)

Standard InChI Key:  IWJYZFJSMPUOPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443832

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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: 382.85

Molecular Weight (Monoisotopic): 381.9961

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: 3.08

CX LogP: 3.12

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -2.63

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