ID: ALA5219822

Max Phase: Preclinical

Molecular Formula: C11H17BrN4O5S

Molecular Weight: 380.22

Representations

Canonical SMILES:  N.O=C(Nc1ccc(N2CCOCC2)c(Br)c1)NS(=O)(=O)O

Standard InChI:  InChI=1S/C11H14BrN3O5S.H3N/c12-9-7-8(13-11(16)14-21(17,18)19)1-2-10(9)15-3-5-20-6-4-15;/h1-2,7H,3-6H2,(H2,13,14,16)(H,17,18,19);1H3

Standard InChI Key:  MFKPXVPPBGREQH-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: 380.22

Molecular Weight (Monoisotopic): 378.9838

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 107.97

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.42

CX Basic pKa:

CX LogP: -0.55

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.46

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