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ID: ALA215125
Max Phase: Preclinical
Molecular Formula: C20H33N3O2
Molecular Weight: 347.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
Standard InChI: InChI=1S/C20H33N3O2/c1-2-3-18(24)23-6-4-17(5-7-23)21-19(25)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H2,21,22,25)
Standard InChI Key: CSYGZIDKTHDUHB-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: 347.50 | Molecular Weight (Monoisotopic): 347.2573 | AlogP: 3.05 | #Rotatable Bonds: 4 |
| 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: 0.35 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -1.19 |
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. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
Source
Source(2):