ID: ALA2029350

Max Phase: Preclinical

Molecular Formula: C12H13NO4

Molecular Weight: 235.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2C(=O)OC(C)(C)C2=O)cc1

Standard InChI:  InChI=1S/C12H13NO4/c1-12(2)10(14)13(11(15)17-12)8-4-6-9(16-3)7-5-8/h4-7H,1-3H3

Standard InChI Key:  PXBWMQBSKYVHOR-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: 235.24

Molecular Weight (Monoisotopic): 235.0845

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -0.10

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