ID: ALA5220114

Max Phase: Preclinical

Molecular Formula: C12H15BrN2O5S

Molecular Weight: 379.23

Representations

Canonical SMILES:  O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1

Standard InChI:  InChI=1S/C12H15BrN2O5S/c13-10-7-9(14-12(16)8-21(17,18)19)1-2-11(10)15-3-5-20-6-4-15/h1-2,7H,3-6,8H2,(H,14,16)(H,17,18,19)

Standard InChI Key:  OGEMZMYUTTZMCI-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: 379.23

Molecular Weight (Monoisotopic): 377.9885

AlogP: 1.11

#Rotatable Bonds: 4

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.27

CX Basic pKa:

CX LogP: -0.50

CX LogD: -1.31

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.67

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