ID: ALA3769689

Max Phase: Preclinical

Molecular Formula: C14H18N2O4

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(COC(=O)N[C@H]2CNC2=O)cc1

Standard InChI:  InChI=1S/C14H18N2O4/c1-2-7-19-11-5-3-10(4-6-11)9-20-14(18)16-12-8-15-13(12)17/h3-6,12H,2,7-9H2,1H3,(H,15,17)(H,16,18)/t12-/m0/s1

Standard InChI Key:  YPMNHNKWLFDHSJ-LBPRGKRZSA-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: 278.31

Molecular Weight (Monoisotopic): 278.1267

AlogP: 1.20

#Rotatable Bonds: 6

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.83

CX Basic pKa:

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.34

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