ID: ALA4207570
Chembl Id: CHEMBL4207570
PubChem CID: 117771375
Max Phase: Preclinical
Molecular Formula: C19H21NO
Molecular Weight: 279.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc(-c2ccccc2)cc1)N1CCCC1
Standard InChI: InChI=1S/C19H21NO/c21-19(20-14-4-5-15-20)13-10-16-8-11-18(12-9-16)17-6-2-1-3-7-17/h1-3,6-9,11-12H,4-5,10,13-15H2
Standard InChI Key: LTMRFYOAVRNGOL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 279.38 | Molecular Weight (Monoisotopic): 279.1623 | AlogP: 3.91 | #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: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.73 |
| 1. Tuo W, Leleu-Chavain N, Spencer J, Sansook S, Millet R, Chavatte P.. (2017) Therapeutic Potential of Fatty Acid Amide Hydrolase, Monoacylglycerol Lipase, and N-Acylethanolamine Acid Amidase Inhibitors., 60 (1): [PMID:27766867] [10.1021/acs.jmedchem.6b00538] |
| 2. 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] |
| 3. Piomelli D, Scalvini L, Fotio Y, Lodola A, Spadoni G, Tarzia G, Mor M.. (2020) N-Acylethanolamine Acid Amidase (NAAA): Structure, Function, and Inhibition., 63 (14): [PMID:32191459] [10.1021/acs.jmedchem.0c00191] |
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