Methyl 6-chloro-2-({2-[(6-chloropyridin-2-yl)amino]-2-oxoethyl}thio)-1H-benzimidazole-5-carboxylate

ID: ALA4518177

Chembl Id: CHEMBL4518177

PubChem CID: 155541249

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N4O3S

Molecular Weight: 411.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3cccc(Cl)n3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C16H12Cl2N4O3S/c1-25-15(24)8-5-10-11(6-9(8)17)20-16(19-10)26-7-14(23)22-13-4-2-3-12(18)21-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22,23)

Standard InChI Key:  CHJGTADTLMDYEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518177

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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: 411.27

Molecular Weight (Monoisotopic): 410.0007

AlogP: 3.78

#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: 3.08

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -2.15

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