ID: ALA5219738

Max Phase: Preclinical

Molecular Formula: C12H11Br2N3O4S

Molecular Weight: 453.11

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)[C@@H](c2c[nH]cn2)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C12H11Br2N3O4S/c1-6-8(13)2-7(3-9(6)14)17-12(18)11(22(19,20)21)10-4-15-5-16-10/h2-5,11H,1H3,(H,15,16)(H,17,18)(H,19,20,21)/t11-/m1/s1

Standard InChI Key:  DNOYAHCDBIYBKY-LLVKDONJSA-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: 453.11

Molecular Weight (Monoisotopic): 450.8837

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 112.15

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.07

CX Basic pKa: 6.12

CX LogP: 0.43

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.68

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