ID: ALA5220479

Max Phase: Preclinical

Molecular Formula: C15H14Br2N2O3S

Molecular Weight: 462.16

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)CS(=O)(=O)Nc2ccccc2)cc1Br

Standard InChI:  InChI=1S/C15H14Br2N2O3S/c1-10-13(16)7-12(8-14(10)17)18-15(20)9-23(21,22)19-11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,18,20)

Standard InChI Key:  RTMIJHHOVBTDCW-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: 462.16

Molecular Weight (Monoisotopic): 459.9092

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.82

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.59

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