| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796170
Max Phase: Preclinical
Molecular Formula: C10H7NOS2
Molecular Weight: 221.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)S/C1=C/c1ccccc1
Standard InChI: InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)/b8-6+
Standard InChI Key: OONWCXLYKDWKOU-SOFGYWHQSA-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: 221.31 | Molecular Weight (Monoisotopic): 220.9969 | AlogP: 2.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 0.91 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: -1.63 |
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):