ID: ALA3770525

Max Phase: Preclinical

Molecular Formula: C17H22N2O3

Molecular Weight: 302.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1CNC1=O)OCc1ccc(C2CCCCC2)cc1

Standard InChI:  InChI=1S/C17H22N2O3/c20-16-15(10-18-16)19-17(21)22-11-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11H2,(H,18,20)(H,19,21)/t15-/m0/s1

Standard InChI Key:  WSZKVBAJLRRRGX-HNNXBMFYSA-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: 302.37

Molecular Weight (Monoisotopic): 302.1630

AlogP: 2.46

#Rotatable Bonds: 4

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: 13.13

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.07

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