ID: ALA2029551

Max Phase: Preclinical

Molecular Formula: C11H11NO3

Molecular Weight: 205.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1OC(=O)N(Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C11H11NO3/c1-8-10(13)12(11(14)15-8)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

Standard InChI Key:  XBFXNORSBOKBTO-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: 205.21

Molecular Weight (Monoisotopic): 205.0739

AlogP: 1.55

#Rotatable Bonds: 2

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.19

CX Basic pKa:

CX LogP: 1.80

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.58

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