| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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FARNESIFEROL
ID: ALA270486
Max Phase: Preclinical
Molecular Formula: C24H30O4
Molecular Weight: 382.50
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): farnesiferol
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC1C(C)(C)[C@H]2CC[C@]1(C)O2
Standard InChI: InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20?,21-,24+/m1/s1
Standard InChI Key: OCHZHKVSLMBEJP-YPXWKZOUSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Human rhinovirus 1A 153 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A2 409 Activities
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rhinovirus A16 69 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: 382.50 | Molecular Weight (Monoisotopic): 382.2144 | AlogP: 5.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.97 | CX LogD: 4.97 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 2.07 |
References
| 1. Rollinger JM, Steindl TM, Schuster D, Kirchmair J, Anrain K, Ellmerer EP, Langer T, Stuppner H, Wutzler P, Schmidtke M.. (2008) Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein., 51 (4): [PMID:18247552] [10.1021/jm701494b] |
Source
Source(1):