ID: ALA2029552

Max Phase: Preclinical

Molecular Formula: C11H11NO4

Molecular Weight: 221.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H11NO4/c1-7-10(13)12(11(14)16-7)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3

Standard InChI Key:  SRJCGJWISQPENV-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: 221.21

Molecular Weight (Monoisotopic): 221.0688

AlogP: 1.57

#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: 10.43

CX Basic pKa:

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.41

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