| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3946710
Max Phase: Preclinical
Molecular Formula: C18H27N3O3S
Molecular Weight: 365.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(NC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)cc1
Standard InChI: InChI=1S/C18H27N3O3S/c1-13(2)14-3-5-15(6-4-14)19-18(22)20-16-9-11-21(12-10-16)25(23,24)17-7-8-17/h3-6,13,16-17H,7-12H2,1-2H3,(H2,19,20,22)
Standard InChI Key: WVGGZOCOZXFNFB-UHFFFAOYSA-N
Associated Targets(non-human)
Epoxide hydratase 467 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 365.50 | Molecular Weight (Monoisotopic): 365.1773 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -1.75 |
References
| 1. (2016) Acyl piperidine inhibitors of soluble epoxide hydrolase, |
Source
Source(1):