ID: ALA5220897

Max Phase: Preclinical

Molecular Formula: C15H18N2O4S2

Molecular Weight: 354.45

Representations

Canonical SMILES:  O=C(Nc1nc2ccccc2s1)[C@H](CC1CCCC1)S(=O)(=O)O

Standard InChI:  InChI=1S/C15H18N2O4S2/c18-14(13(23(19,20)21)9-10-5-1-2-6-10)17-15-16-11-7-3-4-8-12(11)22-15/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,16,17,18)(H,19,20,21)/t13-/m0/s1

Standard InChI Key:  FGBADBZWIINUNZ-ZDUSSCGKSA-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: 354.45

Molecular Weight (Monoisotopic): 354.0708

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 96.36

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -1.20

CX Basic pKa:

CX LogP: 2.34

CX LogD: 0.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.22

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