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

ID: ALA4584572

Chembl Id: CHEMBL4584572

PubChem CID: 155565854

Max Phase: Preclinical

Molecular Formula: C17H14ClN5O4S

Molecular Weight: 419.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H14ClN5O4S/c1-27-16(26)8-5-11-12(6-9(8)18)22-17(21-11)28-7-14(24)23-13-4-2-3-10(20-13)15(19)25/h2-6H,7H2,1H3,(H2,19,25)(H,21,22)(H,20,23,24)

Standard InChI Key:  OUELEKKMEWTHJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4584572

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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: 419.85

Molecular Weight (Monoisotopic): 419.0455

AlogP: 2.23

#Rotatable Bonds: 6

Polar Surface Area: 140.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.44

CX Basic pKa: 3.12

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -2.06

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