| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA132463
Max Phase: Preclinical
Molecular Formula: C16H20F3NO2
Molecular Weight: 315.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)CCCC2
Standard InChI: InChI=1S/C16H20F3NO2/c1-22-13-7-6-11-4-2-3-5-12(14(11)10-13)8-9-20-15(21)16(17,18)19/h6-7,10,12H,2-5,8-9H2,1H3,(H,20,21)
Standard InChI Key: DTADQSUCRIXPBA-UHFFFAOYSA-N
Associated Targets(Human)
Melatonin receptor 989 Activities
Quinone reductase 2 885 Activities
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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: 315.34 | Molecular Weight (Monoisotopic): 315.1446 | AlogP: 3.57 | #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: 8.28 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.80 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.55 |
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):