ID: ALA5220046

Max Phase: Preclinical

Molecular Formula: C13H11Br2N3O4S

Molecular Weight: 465.12

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)[C@@H](c2cncnc2)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C13H11Br2N3O4S/c1-7-10(14)2-9(3-11(7)15)18-13(19)12(23(20,21)22)8-4-16-6-17-5-8/h2-6,12H,1H3,(H,18,19)(H,20,21,22)/t12-/m1/s1

Standard InChI Key:  NKCVTBFHMGVFRE-GFCCVEGCSA-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: 465.12

Molecular Weight (Monoisotopic): 462.8837

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 109.25

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.05

CX Basic pKa: 1.23

CX LogP: -0.03

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.93

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