ID: ALA3770558
Chembl Id: CHEMBL3770558
PubChem CID: 86282487
Max Phase: Preclinical
Molecular Formula: C12H22N2O3
Molecular Weight: 242.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCOC(=O)N[C@H]1CNC1=O
Standard InChI: InChI=1S/C12H22N2O3/c1-2-3-4-5-6-7-8-17-12(16)14-10-9-13-11(10)15/h10H,2-9H2,1H3,(H,13,15)(H,14,16)/t10-/m0/s1
Standard InChI Key: BKRVZTLPTULYQN-JTQLQIEISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 242.32 | Molecular Weight (Monoisotopic): 242.1630 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| 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: 13.32 | CX Basic pKa: ┄ | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: 0.26 |
| 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. Malamas MS, Farah SI, Lamani M, Pelekoudas DN, Perry NT, Rajarshi G, Miyabe CY, Chandrashekhar H, West J, Pavlopoulos S, Makriyannis A.. (2020) Design and synthesis of cyanamides as potent and selective N-acylethanolamine acid amidase inhibitors., 28 (1): [PMID:31761726] [10.1016/j.bmc.2019.115195] |
| 3. Malamas MS, Pavlopoulos S, Alapafuja SO, Farah SI, Zvonok A, Mohammad KA, West J, Perry NT, Pelekoudas DN, Rajarshi G, Shields C, Chandrashekhar H, Wood J, Makriyannis A.. (2021) Design and Structure-Activity Relationships of Isothiocyanates as Potent and Selective N-Acylethanolamine-Hydrolyzing Acid Amidase Inhibitors., 64 (9.0): [PMID:33900772] [10.1021/acs.jmedchem.1c00076] |
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