4-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanyl]benzoic acid

ID: ALA5171047

Chembl Id: CHEMBL5171047

PubChem CID: 28940985

Max Phase: Preclinical

Molecular Formula: C14H9NO4S2

Molecular Weight: 319.36

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(SC2=NS(=O)(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C14H9NO4S2/c16-14(17)9-5-7-10(8-6-9)20-13-11-3-1-2-4-12(11)21(18,19)15-13/h1-8H,(H,16,17)

Standard InChI Key:  LABKIXIZKCQJOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171047

   4-[(1,1-Dioxo-1,2-benzothiazol-3-yl)sulfanyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 319.36

Molecular Weight (Monoisotopic): 318.9973

AlogP: 2.63

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.99

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.29

References

1. Arora S, Joshi G, Chaturvedi A, Heuser M, Patil S, Kumar R..  (2022)  A Perspective on Medicinal Chemistry Approaches for Targeting Pyruvate Kinase M2.,  65  (2.0): [PMID:34726055] [10.1021/acs.jmedchem.1c00981]

Source

Source(1):

• Scientific Literature