| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA133601
Max Phase: Preclinical
Molecular Formula: C15H18F3NO2
Molecular Weight: 301.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)CCC2
Standard InChI: InChI=1S/C15H18F3NO2/c1-21-12-6-5-10-3-2-4-11(13(10)9-12)7-8-19-14(20)15(16,17)18/h5-6,9,11H,2-4,7-8H2,1H3,(H,19,20)
Standard InChI Key: MFGFWEKQJLGWKW-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 301.31 | Molecular Weight (Monoisotopic): 301.1290 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.35 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -0.52 |
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):