| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797034
Max Phase: Preclinical
Molecular Formula: C14H17F2NOS
Molecular Weight: 285.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C(SCc1c(F)cccc1F)C1CCCC1
Standard InChI: InChI=1S/C14H17F2NOS/c15-11-6-3-7-12(16)10(11)8-19-13(14(17)18)9-4-1-2-5-9/h3,6-7,9,13H,1-2,4-5,8H2,(H2,17,18)
Standard InChI Key: LIBCZBDPDGAIRX-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: 285.36 | Molecular Weight (Monoisotopic): 285.0999 | AlogP: 3.24 | #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: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.79 |
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):