ID: ALA5219635

Max Phase: Preclinical

Molecular Formula: C8H7BrN2O6S

Molecular Weight: 339.12

Representations

Canonical SMILES:  O=C(CS(=O)(=O)O)Nc1cc(Br)cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C8H7BrN2O6S/c9-5-1-6(3-7(2-5)11(13)14)10-8(12)4-18(15,16)17/h1-3H,4H2,(H,10,12)(H,15,16,17)

Standard InChI Key:  ODCYCDCSCZZIFI-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: 339.12

Molecular Weight (Monoisotopic): 337.9208

AlogP: 1.18

#Rotatable Bonds: 4

Polar Surface Area: 126.61

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.06

CX Basic pKa:

CX LogP: 1.12

CX LogD: -1.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: -1.66

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