2-(5-((2-((3-chlorophenyl)amino)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)benzoic acid

ID: ALA3577968

Chembl Id: CHEMBL3577968

PubChem CID: 122178138

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O3S

Molecular Weight: 388.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C17H13ClN4O3S/c18-10-4-3-5-11(8-10)19-14(23)9-26-17-20-15(21-22-17)12-6-1-2-7-13(12)16(24)25/h1-8H,9H2,(H,19,23)(H,24,25)(H,20,21,22)

Standard InChI Key:  UUMDHRCAFDKDDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577968

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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: 388.84

Molecular Weight (Monoisotopic): 388.0397

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 107.97

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 1.42

CX LogP: 2.96

CX LogD: -0.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -2.03

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