ID: ALA3770896

Max Phase: Preclinical

Molecular Formula: C15H20N2O3

Molecular Weight: 276.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(COC(=O)N[C@H]2CNC2=O)cc1

Standard InChI:  InChI=1S/C15H20N2O3/c1-2-3-4-11-5-7-12(8-6-11)10-20-15(19)17-13-9-16-14(13)18/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)(H,17,19)/t13-/m0/s1

Standard InChI Key:  YMCWHDFPVFAVEE-ZDUSSCGKSA-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: 276.34

Molecular Weight (Monoisotopic): 276.1474

AlogP: 1.75

#Rotatable Bonds: 6

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.17

CX Basic pKa:

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 0.01

References

1. Nuzzi A, Fiasella A, Ortega JA, Pagliuca C, Ponzano S, Pizzirani D, Bertozzi SM, Ottonello G, Tarozzo G, Reggiani A, Bandiera T, Bertozzi F, Piomelli D..  (2016)  Potent α-amino-β-lactam carbamic acid ester as NAAA inhibitors. Synthesis and structure-activity relationship (SAR) studies.,  111  [PMID:26866968] [10.1016/j.ejmech.2016.01.046]

Source

Source(1):

• Scientific Literature