ID: ALA5219412

Max Phase: Preclinical

Molecular Formula: C10H12Br2N2O4S

Molecular Weight: 416.09

Representations

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

Standard InChI:  InChI=1S/C10H12Br2N2O4S/c1-5-7(11)2-6(3-8(5)12)14-10(15)9(4-13)19(16,17)18/h2-3,9H,4,13H2,1H3,(H,14,15)(H,16,17,18)/t9-/m0/s1

Standard InChI Key:  NQGVFMWLASWIOJ-VIFPVBQESA-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: 416.09

Molecular Weight (Monoisotopic): 413.8885

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.05

CX Basic pKa: 8.31

CX LogP: 0.86

CX LogD: 0.82

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.60

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