| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3309942
Max Phase: Preclinical
Molecular Formula: C16H21ClN2O2
Molecular Weight: 308.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)N1CCC[C@@H]2Cc3cc(Cl)c(OC)cc3[C@H]21
Standard InChI: InChI=1S/C16H21ClN2O2/c1-3-18-16(20)19-6-4-5-10-7-11-8-13(17)14(21-2)9-12(11)15(10)19/h8-10,15H,3-7H2,1-2H3,(H,18,20)/t10-,15+/m1/s1
Standard InChI Key: FGPNNXXGXLBTGA-BMIGLBTASA-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: 308.81 | Molecular Weight (Monoisotopic): 308.1292 | AlogP: 3.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -0.25 |
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):