ID: ALA5219580

Max Phase: Preclinical

Molecular Formula: C12H13BrN2O4S

Molecular Weight: 344.19

Representations

Canonical SMILES:  N.O=C(CS(=O)(=O)O)Nc1cc(Br)cc2ccccc12

Standard InChI:  InChI=1S/C12H10BrNO4S.H3N/c13-9-5-8-3-1-2-4-10(8)11(6-9)14-12(15)7-19(16,17)18;/h1-6H,7H2,(H,14,15)(H,16,17,18);1H3

Standard InChI Key:  VNUSTGGXCKNJJI-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: 344.19

Molecular Weight (Monoisotopic): 342.9514

AlogP: 2.43

#Rotatable Bonds: 3

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.34

CX Basic pKa:

CX LogP: 2.17

CX LogD: -0.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.10

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