ID: ALA3769639
Chembl Id: CHEMBL3769639
PubChem CID: 86282766
Max Phase: Preclinical
Molecular Formula: C15H17F3N2O3
Molecular Weight: 330.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@H]1CNC1=O)OCCCCc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)11-6-4-10(5-7-11)3-1-2-8-23-14(22)20-12-9-19-13(12)21/h4-7,12H,1-3,8-9H2,(H,19,21)(H,20,22)/t12-/m0/s1
Standard InChI Key: XFGRAAXRZBSWNY-LBPRGKRZSA-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: 330.31 | Molecular Weight (Monoisotopic): 330.1191 | AlogP: 2.25 | #Rotatable Bonds: 6 |
| 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: 13.20 | CX Basic pKa: ┄ | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.35 |
| 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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