| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793637
Max Phase: Preclinical
Molecular Formula: C15H19NO3S
Molecular Weight: 293.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)C(SCc1cccc(C(=O)O)c1)C1CCCC1
Standard InChI: InChI=1S/C15H19NO3S/c16-14(17)13(11-5-1-2-6-11)20-9-10-4-3-7-12(8-10)15(18)19/h3-4,7-8,11,13H,1-2,5-6,9H2,(H2,16,17)(H,18,19)
Standard InChI Key: GESQDTHRRHMMQM-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: 293.39 | Molecular Weight (Monoisotopic): 293.1086 | AlogP: 2.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.39 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 2.74 | CX LogD: -0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.49 |
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):