ID: ALA3769763
Chembl Id: CHEMBL3769763
PubChem CID: 86280860
Max Phase: Preclinical
Molecular Formula: C13H22N2O4
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@H]1CNC1=O)OCCCCC1CCOCC1
Standard InChI: InChI=1S/C13H22N2O4/c16-12-11(9-14-12)15-13(17)19-6-2-1-3-10-4-7-18-8-5-10/h10-11H,1-9H2,(H,14,16)(H,15,17)/t11-/m0/s1
Standard InChI Key: HMXFPTYVRXLVLR-NSHDSACASA-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: 270.33 | Molecular Weight (Monoisotopic): 270.1580 | AlogP: 0.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.31 | CX Basic pKa: ┄ | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: 0.18 |
| 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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