| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642246
Max Phase: Preclinical
Molecular Formula: C20H19F6N3O4S
Molecular Weight: 511.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
Standard InChI: InChI=1S/C20H19F6N3O4S/c21-19(22,23)13-1-7-17(8-2-13)34(31,32)29-11-9-15(10-12-29)28-18(30)27-14-3-5-16(6-4-14)33-20(24,25)26/h1-8,15H,9-12H2,(H2,27,28,30)
Standard InChI Key: XABOSVGDQFTNGO-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydrolase 1 644 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: 511.44 | Molecular Weight (Monoisotopic): 511.1000 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -1.91 |
References
| 1. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
Source
Source(1):