| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3310256
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4)Nc1ccccc1
Standard InChI: InChI=1S/C21H22N2O3/c24-20(22-16-6-2-1-3-7-16)12-23-8-4-5-14-9-15-10-18-19(26-13-25-18)11-17(15)21(14)23/h1-3,6-7,10-11,14,21H,4-5,8-9,12-13H2,(H,22,24)/t14-,21+/m1/s1
Standard InChI Key: MPGOCIONUJWYAH-SZNDQCEHSA-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: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 6.93 | CX LogP: 3.33 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.92 | Np Likeness Score: -0.32 |
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):