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

ID: ALA4590178

Chembl Id: CHEMBL4590178

PubChem CID: 155567641

Max Phase: Preclinical

Molecular Formula: C17H15ClN4O4S

Molecular Weight: 406.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3ccc(OC)cn3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C17H15ClN4O4S/c1-25-9-3-4-14(19-7-9)22-15(23)8-27-17-20-12-5-10(16(24)26-2)11(18)6-13(12)21-17/h3-7H,8H2,1-2H3,(H,20,21)(H,19,22,23)

Standard InChI Key:  DIGQXMVYDPQXDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4590178

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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: 406.85

Molecular Weight (Monoisotopic): 406.0503

AlogP: 3.14

#Rotatable Bonds: 6

Polar Surface Area: 106.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 3.65

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -2.09

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