| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA497110
Max Phase: Preclinical
Molecular Formula: C29H40N2O2
Molecular Weight: 448.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCn1cnc3ccccc31)O2
Standard InChI: InChI=1S/C29H40N2O2/c1-21-22(2)28-24(23(3)27(21)32)16-18-29(4,33-28)17-12-8-6-5-7-9-13-19-31-20-30-25-14-10-11-15-26(25)31/h10-11,14-15,20,32H,5-9,12-13,16-19H2,1-4H3/t29-/m1/s1
Standard InChI Key: NVGXSEOYGGSDBW-GDLZYMKVSA-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: 448.65 | Molecular Weight (Monoisotopic): 448.3090 | AlogP: 7.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 5.37 | CX LogP: 8.43 | CX LogD: 8.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.43 |
References
| 1. Ohnmacht S, Nava P, West R, Parker R, Atkinson J.. (2008) Inhibition of oxidative metabolism of tocopherols with omega-N-heterocyclic derivatives of vitamin E., 16 (16): [PMID:18656365] [10.1016/j.bmc.2008.07.020] |
Source
Source(1):