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

ID: ALA3577966

Chembl Id: CHEMBL3577966

PubChem CID: 122178136

Max Phase: Preclinical

Molecular Formula: C18H16N4O3S

Molecular Weight: 368.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)NCc1ccccc1

Standard InChI:  InChI=1S/C18H16N4O3S/c23-15(19-10-12-6-2-1-3-7-12)11-26-18-20-16(21-22-18)13-8-4-5-9-14(13)17(24)25/h1-9H,10-11H2,(H,19,23)(H,24,25)(H,20,21,22)

Standard InChI Key:  SRKUGLOUPZXYIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577966

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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: 368.42

Molecular Weight (Monoisotopic): 368.0943

AlogP: 2.58

#Rotatable Bonds: 7

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: 2.06

CX LogD: -1.29

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.57

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