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ID: ALA4789649
Max Phase: Preclinical
Molecular Formula: C16H24FNO3
Molecular Weight: 297.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)NCCc1cc(O)c(O)cc1F
Standard InChI: InChI=1S/C16H24FNO3/c1-2-3-4-5-6-7-16(21)18-9-8-12-10-14(19)15(20)11-13(12)17/h10-11,19-20H,2-9H2,1H3,(H,18,21)
Standard InChI Key: PILIMRWTGUOTTJ-UHFFFAOYSA-N
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
HUVEC 11049 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Associated Targets(non-human)
Vanilloid receptor 3290 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 297.37 | Molecular Weight (Monoisotopic): 297.1740 | AlogP: 3.26 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.63 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -0.31 |
References
| 1. Pretze M,Pallavi P,Roscher M,Klotz S,Caballero J,Binzen U,Greffrath W,Treede RD,Harmsen MC,Hafner M,Yard B,Wängler C,Wängler B. (2016) Radiofluorinated N-Octanoyl Dopamine ([F]F-NOD) as a Tool To Study Tissue Distribution and Elimination of NOD in Vitro and in Vivo., 59 (21.0): [PMID:27731639] [10.1021/acs.jmedchem.6b01191] |
Source
Source(1):