3-(1,3-benzothiazol-2-ylamino)-3-oxo-propanoic acid

ID: ALA5219686

Chembl Id: CHEMBL5219686

Cas Number: 105397-87-3

PubChem CID: 1615407

Max Phase: Preclinical

Molecular Formula: C10H8N2O3S

Molecular Weight: 236.25

Names and Identifiers

Canonical SMILES:  O=C(O)CC(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C10H8N2O3S/c13-8(5-9(14)15)12-10-11-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H,14,15)(H,11,12,13)

Standard InChI Key:  ITHJNIIGMKKVJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219686

   Propanoic acid, 3-(2-benzothiazolylamino)-3-oxo-

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: 236.25

Molecular Weight (Monoisotopic): 236.0256

AlogP: 1.71

#Rotatable Bonds: 3

Polar Surface Area: 79.29

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: -1.26

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -2.03

References

1. He R, Wang J, Yu ZH, Moyers JS, Michael MD, Durham TB, Cramer JW, Qian Y, Lin A, Wu L, Noinaj N, Barrett DG, Zhang ZY..  (2022)  Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors.,  65  (20.0): [PMID:36197449] [10.1021/acs.jmedchem.2c01143]

Source

Source(1):

• Scientific Literature