ID: ALA5219469

Max Phase: Preclinical

Molecular Formula: C9H7N3O6S2

Molecular Weight: 317.30

Representations

Canonical SMILES:  O=C(CS(=O)(=O)O)Nc1nc2cccc([N+](=O)[O-])c2s1

Standard InChI:  InChI=1S/C9H7N3O6S2/c13-7(4-20(16,17)18)11-9-10-5-2-1-3-6(12(14)15)8(5)19-9/h1-3H,4H2,(H,10,11,13)(H,16,17,18)

Standard InChI Key:  WHFLFXDBVDZUBL-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: 317.30

Molecular Weight (Monoisotopic): 316.9776

AlogP: 1.03

#Rotatable Bonds: 4

Polar Surface Area: 139.50

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.74

CX Basic pKa:

CX LogP: -0.53

CX LogD: -1.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: -2.11

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