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ID: ALA217758
Max Phase: Preclinical
Molecular Formula: C18H26F3N3O2
Molecular Weight: 373.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C18H26F3N3O2/c19-18(20,21)15(25)24-3-1-14(2-4-24)22-16(26)23-17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,1-10H2,(H2,22,23,26)
Standard InChI Key: SZMZZNRRWJYDIB-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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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: 373.42 | Molecular Weight (Monoisotopic): 373.1977 | AlogP: 2.81 | #Rotatable Bonds: 2 |
| 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: 0.32 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.35 |
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. Pecic S, Deng SX, Morisseau C, Hammock BD, Landry DW.. (2012) Design, synthesis and evaluation of non-urea inhibitors of soluble epoxide hydrolase., 22 (1): [PMID:22079754] [10.1016/j.bmcl.2011.10.074] |
| 3. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
| 4. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
Source
Source(2):