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ID: ALA4749954
Max Phase: Preclinical
Molecular Formula: C26H41NO
Molecular Weight: 383.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)27-24-23-25-20-17-16-18-21-25/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-24H2,1H3,(H,27,28)/b7-6-,10-9-
Standard InChI Key: VTTCINWLVDFNTR-HZJYTTRNSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
THP-1 11052 Activities
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Associated Targets(non-human)
Epoxide hydratase 467 Activities
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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 |
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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: 383.62 | Molecular Weight (Monoisotopic): 383.3188 | AlogP: 7.16 | #Rotatable Bonds: 17 |
| 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: 7.85 | CX LogD: 7.85 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: 0.33 |
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] |
| 2. Tena Perez, Victor, Apaza Ticona, Luis, Serban, Andreea Madalina, Acero Gomez, Javier, Rumbero SAnchez, Angel. (2020) Synthesis and biological screening of a library of macamides as TNF-alpha inhibitors, 11 (10): [PMID:33479624] [10.1039/d0md00208a] |
Source
Source(1):