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(S)-heptyl 2-oxoazetidin-3-ylcarbamate
ID: ALA3770640
Chembl Id: CHEMBL3770640
PubChem CID: 86282210
Max Phase: Preclinical
Molecular Formula: C11H20N2O3
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCOC(=O)N[C@H]1CNC1=O
Standard InChI: InChI=1S/C11H20N2O3/c1-2-3-4-5-6-7-16-11(15)13-9-8-12-10(9)14/h9H,2-8H2,1H3,(H,12,14)(H,13,15)/t9-/m0/s1
Standard InChI Key: XJZMVHQSWGIMLG-VIFPVBQESA-N
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 228.29 | Molecular Weight (Monoisotopic): 228.1474 | AlogP: 1.18 | #Rotatable Bonds: 7 |
Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.42 | CX Basic pKa: ┄ | CX LogP: 1.41 | CX LogD: 1.41 |
Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 0.27 |
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] |
2. Tuo W, Leleu-Chavain N, Spencer J, Sansook S, Millet R, Chavatte P.. (2017) Therapeutic Potential of Fatty Acid Amide Hydrolase, Monoacylglycerol Lipase, and N-Acylethanolamine Acid Amidase Inhibitors., 60 (1): [PMID:27766867] [10.1021/acs.jmedchem.6b00538] |