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

ID: ALA3577965

Chembl Id: CHEMBL3577965

PubChem CID: 122178135

Max Phase: Preclinical

Molecular Formula: C17H13N5O5S

Molecular Weight: 399.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C17H13N5O5S/c23-14(18-10-5-7-11(8-6-10)22(26)27)9-28-17-19-15(20-21-17)12-3-1-2-4-13(12)16(24)25/h1-8H,9H2,(H,18,23)(H,24,25)(H,19,20,21)

Standard InChI Key:  TWXSDEFMIUMCBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577965

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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: 399.39

Molecular Weight (Monoisotopic): 399.0637

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 151.11

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 1.42

CX LogP: 2.29

CX LogD: -1.06

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: -1.95

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