ID: ALA3769700
Chembl Id: CHEMBL3769700
PubChem CID: 86282355
Max Phase: Preclinical
Molecular Formula: C14H18N2O3
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@H]1CNC1=O)OCCCCc1ccccc1
Standard InChI: InChI=1S/C14H18N2O3/c17-13-12(10-15-13)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)(H,16,18)/t12-/m0/s1
Standard InChI Key: CRQIIBWYJLRYIM-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: 262.31 | Molecular Weight (Monoisotopic): 262.1317 | AlogP: 1.23 | #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: 13.34 | CX Basic pKa: ┄ | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.60 | Np Likeness Score: 0.05 |
| 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] |
Source(1):
