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

ID: ALA4473579

Chembl Id: CHEMBL4473579

PubChem CID: 155536385

Max Phase: Preclinical

Molecular Formula: C17H15ClN4O3S

Molecular Weight: 390.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15ClN4O3S/c1-9-4-3-5-14(19-9)22-15(23)8-26-17-20-12-6-10(16(24)25-2)11(18)7-13(12)21-17/h3-7H,8H2,1-2H3,(H,20,21)(H,19,22,23)

Standard InChI Key:  MATJZBHXKNYHAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473579

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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: 390.85

Molecular Weight (Monoisotopic): 390.0553

AlogP: 3.44

#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: 4.78

CX LogP: 3.29

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.51

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