| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4783862
Max Phase: Preclinical
Molecular Formula: C27H37NO
Molecular Weight: 391.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C27H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)28-25-26-22-19-18-20-23-26/h3-4,6-7,9-10,12-13,15-16,18-20,22-23H,2,5,8,11,14,17,21,24-25H2,1H3,(H,28,29)/b4-3-,7-6-,10-9-,13-12-,16-15-
Standard InChI Key: VIMYRMWXQWTCCQ-JLNKQSITSA-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
| 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: 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 |
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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: 391.60 | Molecular Weight (Monoisotopic): 391.2875 | AlogP: 7.22 | #Rotatable Bonds: 15 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.37 | CX LogD: 7.37 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 0.23 |
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):