| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310255
Max Phase: Preclinical
Molecular Formula: C20H19FN2O3
Molecular Weight: 354.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)N1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4
Standard InChI: InChI=1S/C20H19FN2O3/c21-14-3-5-15(6-4-14)22-20(24)23-7-1-2-12-8-13-9-17-18(26-11-25-17)10-16(13)19(12)23/h3-6,9-10,12,19H,1-2,7-8,11H2,(H,22,24)/t12-,19+/m1/s1
Standard InChI Key: ABNCXZLRMPDLES-BLVKFPJESA-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: 354.38 | Molecular Weight (Monoisotopic): 354.1380 | AlogP: 4.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.37 |
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):