ID: ALA3932833
Chembl Id: CHEMBL3932833
PubChem CID: 91055417
Max Phase: Preclinical
Molecular Formula: C12H11F3O4S2
Molecular Weight: 340.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S1(=O)C=C(c2cccc(C(F)(F)F)c2)S(=O)(=O)CCC1
Standard InChI: InChI=1S/C12H11F3O4S2/c13-12(14,15)10-4-1-3-9(7-10)11-8-20(16,17)5-2-6-21(11,18)19/h1,3-4,7-8H,2,5-6H2
Standard InChI Key: AQCXAGCJFXKCHH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.34 | Molecular Weight (Monoisotopic): 340.0051 | AlogP: 2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.50 | CX LogD: 0.50 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.98 |
| 1. (2002) 1,4-dithiin and 1,4-dithiepin-1,1,4,4, tetroxide derivatives useful as antagonists of the human galanin receptor, |
Source(1):
