ID: ALA4541292
Chembl Id: CHEMBL4541292
PubChem CID: 155551161
Max Phase: Preclinical
Molecular Formula: C20H23NO
Molecular Weight: 293.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccccc1-c1ccc(CCC(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C20H23NO/c1-16-6-2-3-7-19(16)18-11-8-17(9-12-18)10-13-20(22)21-14-4-5-15-21/h2-3,6-9,11-12H,4-5,10,13-15H2,1H3
Standard InChI Key: BUKRTXLESQQFPE-UHFFFAOYSA-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: Unknown | 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: 293.41 | Molecular Weight (Monoisotopic): 293.1780 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -0.81 |
| 1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y.. (2019) Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors., 10 (2): [PMID:30931090] [10.1039/C8MD00432C] |
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