ID: ALA2029554

Max Phase: Preclinical

Molecular Formula: C12H13NO3

Molecular Weight: 219.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)N(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C12H13NO3/c1-12(2)10(14)13(11(15)16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

Standard InChI Key:  ZFJZAKGETLLQQC-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: 219.24

Molecular Weight (Monoisotopic): 219.0895

AlogP: 1.94

#Rotatable Bonds: 2

Polar Surface Area: 46.61

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.43

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