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ID: ALA3526818
Max Phase: Preclinical
Molecular Formula: C19H34ClNO2
Molecular Weight: 307.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCc1ccc(CC[14C](N)(CO)CO)cc1.Cl
Standard InChI: InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H/i19+2;
Standard InChI Key: SWZTYAVBMYWFGS-PPEDPTGTSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2A6 2861 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2E1 2174 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 3A5 525 Activities
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Cytochrome P450 4F12 23 Activities
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Cytochrome P450 1A1 1169 Activities
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Cytochrome P450 1B1 1148 Activities
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Cytochrome P450 2C18 42 Activities
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Cytochrome P450 2J2 258 Activities
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Cytochrome P450 3A7 35 Activities
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Cytochrome P450 4A11 53 Activities
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Docosahexaenoic acid omega-hydroxylase CYP4F3 58 Activities
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Cytochrome P450 19A1 6099 Activities
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Cytochrome P450 4F2 83 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: 307.48 | Molecular Weight (Monoisotopic): 307.2511 | AlogP: 3.20 | #Rotatable Bonds: 12 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 4.06 | CX LogD: 2.12 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 0.66 |
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):