| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4762433
Max Phase: Preclinical
Molecular Formula: C25H43NO3
Molecular Weight: 405.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C25H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)26-21-22-18-19-23(28-2)24(20-22)29-3/h18-20H,4-17,21H2,1-3H3,(H,26,27)
Standard InChI Key: LVPBNUHMEAUHHS-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Associated Targets(non-human)
Epoxide hydratase 467 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Epoxide hydrolase 2 342 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 405.62 | Molecular Weight (Monoisotopic): 405.3243 | AlogP: 6.80 | #Rotatable Bonds: 18 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.31 |
References
| 1. Singh N,Barnych B,Morisseau C,Wagner KM,Wan D,Takeshita A,Pham H,Xu T,Dandekar A,Liu JY,Hammock BD. (2020) N-Benzyl-linoleamide, a Constituent of Lepidium meyenii (Maca), Is an Orally Bioavailable Soluble Epoxide Hydrolase Inhibitor That Alleviates Inflammatory Pain., 83 (12): [PMID:33320645] [10.1021/acs.jnatprod.0c00938] |
Source
Source(1):