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ID: ALA497696
Max Phase: Preclinical
Molecular Formula: C24H37N3O2
Molecular Weight: 399.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCCCCCCCn1cncn1)O2
Standard InChI: InChI=1S/C24H37N3O2/c1-18-19(2)23-21(20(3)22(18)28)12-14-24(4,29-23)13-10-8-6-5-7-9-11-15-27-17-25-16-26-27/h16-17,28H,5-15H2,1-4H3/t24-/m1/s1
Standard InChI Key: LYCBUWDAQBRFCK-XMMPIXPASA-N
Associated Targets(Human)
Cytochrome P450 4F2 83 Activities
Cytochrome P450 3A4 53859 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: 399.58 | Molecular Weight (Monoisotopic): 399.2886 | AlogP: 5.81 | #Rotatable Bonds: 10 |
| Polar Surface Area: 60.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 2.07 | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: 0.53 |
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):