| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA339840
Max Phase: Preclinical
Molecular Formula: C15H21NO3
Molecular Weight: 263.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(CCNC(C)=O)CC2
Standard InChI: InChI=1S/C15H21NO3/c1-10(17)16-7-6-11-4-5-12-8-14(18-2)15(19-3)9-13(11)12/h8-9,11H,4-7H2,1-3H3,(H,16,17)
Standard InChI Key: YOZGIWAHPPTVHL-UHFFFAOYSA-N
Associated Targets(Human)
Melatonin receptor 989 Activities
Quinone reductase 2 885 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 263.34 | Molecular Weight (Monoisotopic): 263.1521 | AlogP: 2.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: 0.13 |
References
| 1. Fukatsu K, Uchikawa O, Kawada M, Yamano T, Yamashita M, Kato K, Hirai K, Hinuma S, Miyamoto M, Ohkawa S.. (2002) Synthesis of a novel series of benzocycloalkene derivatives as melatonin receptor agonists., 45 (19): [PMID:12213062] [10.1021/jm020114g] |
Source
Source(1):