| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795105
Max Phase: Preclinical
Molecular Formula: C27H43NO3
Molecular Weight: 429.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C27H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(29)28-23-24-20-21-25(30-2)26(22-24)31-3/h8-9,11-12,20-22H,4-7,10,13-19,23H2,1-3H3,(H,28,29)/b9-8-,12-11-
Standard InChI Key: CMACUDZMVBLHGS-MURFETPASA-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: No | 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: 429.65 | Molecular Weight (Monoisotopic): 429.3243 | AlogP: 7.13 | #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: 7.25 | CX LogD: 7.25 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: 0.25 |
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):