ID: ALA5219364

Max Phase: Preclinical

Molecular Formula: C9H10Br2N2O4S

Molecular Weight: 402.06

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)N(C)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C9H10Br2N2O4S/c1-5-7(10)3-6(4-8(5)11)12-9(14)13(2)18(15,16)17/h3-4H,1-2H3,(H,12,14)(H,15,16,17)

Standard InChI Key:  DDNRNBSPDPUSNU-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: 402.06

Molecular Weight (Monoisotopic): 399.8728

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.95

CX Basic pKa:

CX LogP: 2.75

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

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