ID: ALA5220450

Max Phase: Preclinical

Molecular Formula: C11H10Br2N4O4S

Molecular Weight: 454.10

Representations

Canonical SMILES:  Cc1c(Br)cc(NC(=O)[C@@H](c2c[nH]nn2)S(=O)(=O)O)cc1Br

Standard InChI:  InChI=1S/C11H10Br2N4O4S/c1-5-7(12)2-6(3-8(5)13)15-11(18)10(22(19,20)21)9-4-14-17-16-9/h2-4,10H,1H3,(H,15,18)(H,14,16,17)(H,19,20,21)/t10-/m1/s1

Standard InChI Key:  HBCMCCFTZWHKQS-SNVBAGLBSA-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: 454.10

Molecular Weight (Monoisotopic): 451.8790

AlogP: 2.21

#Rotatable Bonds: 4

Polar Surface Area: 125.04

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.11

CX Basic pKa: 0.20

CX LogP: 1.36

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -1.00

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