ID: ALA142343
Chembl Id: CHEMBL142343
PubChem CID: 10543296
Max Phase: Preclinical
Molecular Formula: C19H26N2O2
Molecular Weight: 314.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)NCC1CCCc2c1c1cc(OC)ccc1n2C
Standard InChI: InChI=1S/C19H26N2O2/c1-4-6-18(22)20-12-13-7-5-8-17-19(13)15-11-14(23-3)9-10-16(15)21(17)2/h9-11,13H,4-8,12H2,1-3H3,(H,20,22)
Standard InChI Key: VQIPBUUNMHLVAZ-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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| 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: 314.43 | Molecular Weight (Monoisotopic): 314.1994 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -0.48 |
| 1. Davies DJ, Garratt PJ, Tocher DA, Vonhoff S, Davies J, Teh MT, Sugden D.. (1998) Mapping the melatonin receptor. 5. Melatonin agonists and antagonists derived from tetrahydrocyclopent[b]indoles, tetrahydrocarbazoles and hexahydrocyclohept[b]indoles., 41 (4): [PMID:9484496] [10.1021/jm970246n] |
| 2. Wang SY, Shi XC, Laborda P.. (2020) Indole-based melatonin analogues: Synthetic approaches and biological activity., 185 [PMID:31727472] [10.1016/j.ejmech.2019.111847] |
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