| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310257
Max Phase: Preclinical
Molecular Formula: C20H26N2O3
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4)N1CCCCC1
Standard InChI: InChI=1S/C20H26N2O3/c23-19(21-6-2-1-3-7-21)12-22-8-4-5-14-9-15-10-17-18(25-13-24-17)11-16(15)20(14)22/h10-11,14,20H,1-9,12-13H2/t14-,20+/m1/s1
Standard InChI Key: KOMBVWYSNHEPIK-VLIAUNLRSA-N
Associated Targets(Human)
Melatonin receptor 989 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.44 | Molecular Weight (Monoisotopic): 342.1943 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.32 | CX LogP: 2.39 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.03 |
References
| 1. Moreno L, Berenguer I, Diaz A, Marín P, Párraga J, Caignard DH, Figadère B, Cabedo N, Cortes D.. (2014) Synthesis of new melatoninergic hexahydroindenopyridines., 24 (15): [PMID:24930835] [10.1016/j.bmcl.2014.05.053] |
Source
Source(1):