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ID: ALA3526819
Max Phase: Preclinical
Molecular Formula: C19H33NO3
Molecular Weight: 323.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CO)(CO)CCc1ccc(CCCCCCCCO)cc1
Standard InChI: InChI=1S/C19H33NO3/c20-19(15-22,16-23)13-12-18-10-8-17(9-11-18)7-5-3-1-2-4-6-14-21/h8-11,21-23H,1-7,12-16,20H2
Standard InChI Key: PLGNULICCCNDPR-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 4F2 83 Activities
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Docosahexaenoic acid omega-hydroxylase CYP4F3 58 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: 323.48 | Molecular Weight (Monoisotopic): 323.2460 | AlogP: 2.18 | #Rotatable Bonds: 13 |
| Polar Surface Area: 86.71 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 2.62 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: 0.70 |
References
| 1. Jin Y, Zollinger M, Borell H, Zimmerlin A, Patten CJ.. (2011) CYP4F enzymes are responsible for the elimination of fingolimod (FTY720), a novel treatment of relapsing multiple sclerosis., 39 (2): [PMID:21045201] [10.1124/dmd.110.035378] |
Source
Source(1):