| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290310
Max Phase: Preclinical
Molecular Formula: C29H48O5
Molecular Weight: 476.70
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(=O)O)=C(C([2H])([2H])[2H])C1=O
Standard InChI: InChI=1S/C29H48O5/c1-19(13-9-15-21(3)28(32)33)11-8-12-20(2)14-10-17-29(7,34)18-16-25-24(6)26(30)22(4)23(5)27(25)31/h19-21,34H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21?,29+/m0/s1/i4D3,6D3
Standard InChI Key: LXLDOSWLIKSSIO-RMAVTELHSA-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: 476.70 | Molecular Weight (Monoisotopic): 476.3502 | AlogP: 6.83 | #Rotatable Bonds: 16 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.00 | CX Basic pKa: | CX LogP: 7.97 | CX LogD: 5.59 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: 1.20 |
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):