ID: ALA5218807

Max Phase: Preclinical

Molecular Formula: C8H8Br2N2O4S

Molecular Weight: 388.04

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C8H8Br2N2O4S/c1-4-6(9)2-5(3-7(4)10)11-8(13)12-17(14,15)16/h2-3H,1H3,(H2,11,12,13)(H,14,15,16)

Standard InChI Key:  XBWKZLBEUSPLFY-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: 388.04

Molecular Weight (Monoisotopic): 385.8572

AlogP: 2.44

#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: -2.02

CX Basic pKa:

CX LogP: 2.53

CX LogD: -0.08

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -0.86

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