ID: ALA5220687

Max Phase: Preclinical

Molecular Formula: C8H10N4O4S2

Molecular Weight: 273.30

Representations

Canonical SMILES:  N.O=C(Nc1nc2ccccc2s1)NS(=O)(=O)O

Standard InChI:  InChI=1S/C8H7N3O4S2.H3N/c12-7(11-17(13,14)15)10-8-9-5-3-1-2-4-6(5)16-8;/h1-4H,(H,13,14,15)(H2,9,10,11,12);1H3

Standard InChI Key:  JBBLCANYUVKXSP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 273.30

Molecular Weight (Monoisotopic): 272.9878

AlogP: 1.22

#Rotatable Bonds: 2

Polar Surface Area: 108.39

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.78

CX Basic pKa:

CX LogP: -0.31

CX LogD: -1.34

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -1.97

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