ID: ALA5221105

Max Phase: Preclinical

Molecular Formula: C11H12N2O4S2

Molecular Weight: 300.36

Representations

Canonical SMILES:  CC[C@@H](C(=O)Nc1nc2ccccc2s1)S(=O)(=O)O

Standard InChI:  InChI=1S/C11H12N2O4S2/c1-2-9(19(15,16)17)10(14)13-11-12-7-5-3-4-6-8(7)18-11/h3-6,9H,2H2,1H3,(H,12,13,14)(H,15,16,17)/t9-/m0/s1

Standard InChI Key:  PREURKYINDZPQR-VIFPVBQESA-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: 300.36

Molecular Weight (Monoisotopic): 300.0238

AlogP: 1.90

#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: -1.35

CX Basic pKa:

CX LogP: 1.02

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.65

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