2-(5-((2-((1H-benzo[d]imidazol-2-yl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)benzoic acid

ID: ALA3577962

Chembl Id: CHEMBL3577962

PubChem CID: 122178132

Max Phase: Preclinical

Molecular Formula: C18H14N6O3S

Molecular Weight: 394.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)

Standard InChI Key:  MWUOXWJZZXSQFY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577962

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.42

Molecular Weight (Monoisotopic): 394.0848

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 136.65

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.30

CX Basic pKa: 2.49

CX LogP: 2.11

CX LogD: -1.05

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.60

References

1. Yang SK, Kang JS, Oelschlaeger P, Yang KW..  (2015)  Azolylthioacetamide: A Highly Promising Scaffold for the Development of Metallo-β-lactamase Inhibitors.,  6  (4): [PMID:25893049] [10.1021/ml500534c]

Source

Source(1):

• Scientific Literature