ID: ALA2029557

Max Phase: Preclinical

Molecular Formula: C12H13NO5S

Molecular Weight: 283.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2C(=O)OC(C)(C)C2=O)cc1

Standard InChI:  InChI=1S/C12H13NO5S/c1-8-4-6-9(7-5-8)19(16,17)13-10(14)12(2,3)18-11(13)15/h4-7H,1-3H3

Standard InChI Key:  FXXBETJZKKPYFW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 283.31

Molecular Weight (Monoisotopic): 283.0514

AlogP: 1.44

#Rotatable Bonds: 2

Polar Surface Area: 80.75

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.73

References

1. Santana AB, Lucas SD, Gonçalves LM, Correia HF, Cardote TA, Guedes RC, Iley J, Moreira R..  (2012)  N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases.,  22  (12): [PMID:22595175] [10.1016/j.bmcl.2012.04.093]

Source

Source(1):

• Scientific Literature