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ID: ALA524809
Max Phase: Preclinical
Molecular Formula: C25H38N2O2
Molecular Weight: 398.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCn1ccnc1)O2
Standard InChI: InChI=1S/C25H38N2O2/c1-19-20(2)24-22(21(3)23(19)28)12-14-25(4,29-24)13-10-8-6-5-7-9-11-16-27-17-15-26-18-27/h15,17-18,28H,5-14,16H2,1-4H3/t25-/m1/s1
Standard InChI Key: MLGXSNGGDPGAOF-RUZDIDTESA-N
Associated Targets(Human)
Cytochrome P450 4F2 83 Activities
Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 398.59 | Molecular Weight (Monoisotopic): 398.2933 | AlogP: 6.42 | #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: 6.54 | CX LogP: 7.03 | CX LogD: 6.99 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 0.70 |
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):