ID: ALA5220615

Max Phase: Preclinical

Molecular Formula: C7H11N3O4S

Molecular Weight: 216.22

Representations

Canonical SMILES:  N.O=C(Nc1ccccc1)NS(=O)(=O)O

Standard InChI:  InChI=1S/C7H8N2O4S.H3N/c10-7(9-14(11,12)13)8-6-4-2-1-3-5-6;/h1-5H,(H2,8,9,10)(H,11,12,13);1H3

Standard InChI Key:  OVKLIZLBCKOAEA-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: 216.22

Molecular Weight (Monoisotopic): 216.0205

AlogP: 0.61

#Rotatable Bonds: 2

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.35

CX Basic pKa:

CX LogP: 0.48

CX LogD: -2.13

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: -0.93

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