| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293169
Max Phase: Preclinical
Molecular Formula: C29H50O3
Molecular Weight: 446.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])C1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C(C([2H])([2H])[2H])C1=O
Standard InChI: InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1/i5D3,7D3
Standard InChI Key: LTVDFSLWFKLJDQ-BCHQTGRQSA-N
Associated Targets(Human)
Cytochrome P450 4F2 83 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 446.72 | Molecular Weight (Monoisotopic): 446.3760 | AlogP: 7.76 | #Rotatable Bonds: 15 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.03 | CX LogD: 9.03 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: 1.11 |
References
| 1. Taylor L, Krueger N, Malysheva O, Atkinson J, Parker RS.. (2018) ω-Hydroxylation of α-tocopheryl quinone reveals a dual function for cytochrome P450-4F2 in vitamin E metabolism., 26 (20): [PMID:30316641] [10.1016/j.bmc.2018.10.002] |
Source
Source(1):