| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795018
Max Phase: Preclinical
Molecular Formula: C16H14F3NO2S
Molecular Weight: 341.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C(SCc1ccc(OC(F)(F)F)cc1)c1ccccc1
Standard InChI: InChI=1S/C16H14F3NO2S/c17-16(18,19)22-13-8-6-11(7-9-13)10-23-14(15(20)21)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,20,21)
Standard InChI Key: LLWNDYFSPORGRR-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydrolase 1 644 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 341.35 | Molecular Weight (Monoisotopic): 341.0697 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.05 |
References
| 1. Barnych B,Singh N,Negrel S,Zhang Y,Magis D,Roux C,Hua X,Ding Z,Morisseau C,Tantillo DJ,Siegel JB,Hammock BD. (2020) Development of potent inhibitors of the human microsomal epoxide hydrolase., 193 [PMID:32203787] [10.1016/j.ejmech.2020.112206] |
Source
Source(1):