ID: ALA3771150
Chembl Id: CHEMBL3771150
PubChem CID: 86282626
Max Phase: Preclinical
Molecular Formula: C13H17N3O3
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@H]1CNC1=O)OCCCCc1ccccn1
Standard InChI: InChI=1S/C13H17N3O3/c17-12-11(9-15-12)16-13(18)19-8-4-2-6-10-5-1-3-7-14-10/h1,3,5,7,11H,2,4,6,8-9H2,(H,15,17)(H,16,18)/t11-/m0/s1
Standard InChI Key: UEEWIZVHLZUVLW-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: 263.30 | Molecular Weight (Monoisotopic): 263.1270 | AlogP: 0.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.00 | CX Basic pKa: 5.59 | CX LogP: 0.31 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -0.62 |
| 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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