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

ID: ALA3577963

Chembl Id: CHEMBL3577963

PubChem CID: 122178133

Max Phase: Preclinical

Molecular Formula: C18H13N5O3S2

Molecular Weight: 411.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C18H13N5O3S2/c24-14(20-17-19-12-7-3-4-8-13(12)28-17)9-27-18-21-15(22-23-18)10-5-1-2-6-11(10)16(25)26/h1-8H,9H2,(H,25,26)(H,19,20,24)(H,21,22,23)

Standard InChI Key:  XDAKTDQGVCHONK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577963

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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: 411.47

Molecular Weight (Monoisotopic): 411.0460

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 120.86

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 1.43

CX LogP: 3.18

CX LogD: -0.31

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -2.26

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