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ID: ALA214943
Max Phase: Preclinical
Molecular Formula: C19H31N3O2
Molecular Weight: 333.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
Standard InChI: InChI=1S/C19H31N3O2/c1-2-17(23)22-5-3-16(4-6-22)20-18(24)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,2-12H2,1H3,(H2,20,21,24)
Standard InChI Key: LFQPHKTUDTUJEA-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Epoxide hydrolase 1 644 Activities
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Associated Targets(non-human)
Canis familiaris 36305 Activities
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Epoxide hydratase 467 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 333.48 | Molecular Weight (Monoisotopic): 333.2416 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.34 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.26 |
References
| 1. Jones PD, Tsai HJ, Do ZN, Morisseau C, Hammock BD.. (2006) Synthesis and SAR of conformationally restricted inhibitors of soluble epoxide hydrolase., 16 (19): [PMID:16870439] [10.1016/j.bmcl.2006.07.009] |
| 2. Rose TE, Morisseau C, Liu JY, Inceoglu B, Jones PD, Sanborn JR, Hammock BD.. (2010) 1-Aryl-3-(1-acylpiperidin-4-yl)urea inhibitors of human and murine soluble epoxide hydrolase: structure-activity relationships, pharmacokinetics, and reduction of inflammatory pain., 53 (19): [PMID:20812725] [10.1021/jm100691c] |
| 3. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
| 4. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
| 5. (2016) Acyl piperidine inhibitors of soluble epoxide hydrolase, |
Source
Source(2):