| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800559
Max Phase: Preclinical
Molecular Formula: C13H16F3NOS
Molecular Weight: 291.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(SCc1cccc(C(F)(F)F)c1)C(N)=O
Standard InChI: InChI=1S/C13H16F3NOS/c1-8(2)11(12(17)18)19-7-9-4-3-5-10(6-9)13(14,15)16/h3-6,8,11H,7H2,1-2H3,(H2,17,18)
Standard InChI Key: FICPESGQDXBADQ-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: 291.34 | Molecular Weight (Monoisotopic): 291.0905 | AlogP: 3.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -1.57 |
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):