3-(5-(2-(benzo[d]thiazol-2-ylamino)-2-oxoethylthio)-4H-1,2,4-triazol-3-yl)propanoic acid

ID: ALA3577973

Chembl Id: CHEMBL3577973

PubChem CID: 122178143

Max Phase: Preclinical

Molecular Formula: C14H13N5O3S2

Molecular Weight: 363.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCc1nnc(SCC(=O)Nc2nc3ccccc3s2)[nH]1

Standard InChI:  InChI=1S/C14H13N5O3S2/c20-11(17-13-15-8-3-1-2-4-9(8)24-13)7-23-14-16-10(18-19-14)5-6-12(21)22/h1-4H,5-7H2,(H,21,22)(H,15,17,20)(H,16,18,19)

Standard InChI Key:  FDFUEGKIRDYCJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3577973

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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: 363.42

Molecular Weight (Monoisotopic): 363.0460

AlogP: 2.16

#Rotatable Bonds: 7

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: 3.48

CX Basic pKa: 1.70

CX LogP: 1.43

CX LogD: -1.97

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -2.56

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