ID: ALA5219423

Max Phase: Preclinical

Molecular Formula: C10H10N2O4S2

Molecular Weight: 286.33

Representations

Canonical SMILES:  Cc1ccc2nc(NC(=O)CS(=O)(=O)O)sc2c1

Standard InChI:  InChI=1S/C10H10N2O4S2/c1-6-2-3-7-8(4-6)17-10(11-7)12-9(13)5-18(14,15)16/h2-4H,5H2,1H3,(H,11,12,13)(H,14,15,16)

Standard InChI Key:  DBWMASMOHMLAJT-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: 286.33

Molecular Weight (Monoisotopic): 286.0082

AlogP: 1.43

#Rotatable Bonds: 3

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.48

CX Basic pKa:

CX LogP: 0.24

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -2.34

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