| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4756519
Max Phase: Preclinical
Molecular Formula: C28H39NO2
Molecular Weight: 421.63
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)NCc1cccc(OC)c1
Standard InChI: InChI=1S/C28H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(30)29-25-26-21-20-22-27(24-26)31-2/h4-5,7-8,10-11,13-14,16-17,20-22,24H,3,6,9,12,15,18-19,23,25H2,1-2H3,(H,29,30)/b5-4-,8-7-,11-10-,14-13-,17-16-
Standard InChI Key: GODCTFACNKXOBA-JEBPEJKESA-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: 421.63 | Molecular Weight (Monoisotopic): 421.2981 | AlogP: 7.23 | #Rotatable Bonds: 16 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.21 | CX LogD: 7.21 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: 0.12 |
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):