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ID: ALA1257759
Max Phase: Preclinical
Molecular Formula: C20H22F3N3O4S
Molecular Weight: 457.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
Standard InChI: InChI=1S/C20H22F3N3O4S/c1-14-2-8-18(9-3-14)31(28,29)26-12-10-16(11-13-26)25-19(27)24-15-4-6-17(7-5-15)30-20(21,22)23/h2-9,16H,10-13H2,1H3,(H2,24,25,27)
Standard InChI Key: CLIYCAVTAMNXLB-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Epoxide hydrolase 1 644 Activities
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Associated Targets(non-human)
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: 457.47 | Molecular Weight (Monoisotopic): 457.1283 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -2.00 |
References
| 1. 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] |
| 2. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
| 3. (2016) Acyl piperidine inhibitors of soluble epoxide hydrolase, |
Source
Source(2):