ID: ALA5219550

Max Phase: Preclinical

Molecular Formula: C10H10N2O4S2

Molecular Weight: 286.33

Representations

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

Standard InChI:  InChI=1S/C10H10N2O4S2/c13-9(5-6-18(14,15)16)12-10-11-7-3-1-2-4-8(7)17-10/h1-4H,5-6H2,(H,11,12,13)(H,14,15,16)

Standard InChI Key:  LCYJLKFURHDIFN-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: 1.51

#Rotatable Bonds: 4

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: -1.44

CX Basic pKa:

CX LogP: -0.26

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -2.07

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