ID: ALA3770519
Chembl Id: CHEMBL3770519
PubChem CID: 86280866
Max Phase: Preclinical
Molecular Formula: C14H24N2O3
Molecular Weight: 268.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1CCC(OC(=O)N[C@H]2CNC2=O)CC1
Standard InChI: InChI=1S/C14H24N2O3/c1-2-3-4-10-5-7-11(8-6-10)19-14(18)16-12-9-15-13(12)17/h10-12H,2-9H2,1H3,(H,15,17)(H,16,18)/t10?,11?,12-/m0/s1
Standard InChI Key: ILPISYAIRDGLFN-MCIGGMRASA-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: 268.36 | Molecular Weight (Monoisotopic): 268.1787 | AlogP: 1.96 | #Rotatable Bonds: 5 |
| 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: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 0.48 |
| 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] |
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