ID: ALA5219411

Max Phase: Preclinical

Molecular Formula: C9H7BrF3NO4S

Molecular Weight: 362.12

Representations

Canonical SMILES:  O=C(CS(=O)(=O)O)Nc1cc(Br)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C9H7BrF3NO4S/c10-6-1-5(9(11,12)13)2-7(3-6)14-8(15)4-19(16,17)18/h1-3H,4H2,(H,14,15)(H,16,17,18)

Standard InChI Key:  ZFFZTOJGNWHHSD-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: 362.12

Molecular Weight (Monoisotopic): 360.9231

AlogP: 2.29

#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: -2.20

CX Basic pKa:

CX LogP: 2.06

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.54

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