Methyl 6-chloro-2-((4-chlorophenyl)amino)-2-oxoethyl)thio}-1H-benzimidazole-5-carboxylate

ID: ALA4466338

Chembl Id: CHEMBL4466338

PubChem CID: 155531440

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O3S

Molecular Weight: 410.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2cc1Cl

Standard InChI:  InChI=1S/C17H13Cl2N3O3S/c1-25-16(24)11-6-13-14(7-12(11)19)22-17(21-13)26-8-15(23)20-10-4-2-9(18)3-5-10/h2-7H,8H2,1H3,(H,20,23)(H,21,22)

Standard InChI Key:  RXAQKYNTONZOAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466338

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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: 410.28

Molecular Weight (Monoisotopic): 409.0055

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 3.08

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -2.19

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