ID: ALA3910434
Chembl Id: CHEMBL3910434
PubChem CID: 9925905
Max Phase: Preclinical
Molecular Formula: C12H14O4S2
Molecular Weight: 286.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C2=CS(=O)(=O)CCCS2(=O)=O)c1
Standard InChI: InChI=1S/C12H14O4S2/c1-10-4-2-5-11(8-10)12-9-17(13,14)6-3-7-18(12,15)16/h2,4-5,8-9H,3,6-7H2,1H3
Standard InChI Key: NSGDQOOQQTYXEK-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: 286.37 | Molecular Weight (Monoisotopic): 286.0334 | AlogP: 1.53 | #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: 0.13 | CX LogD: 0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.79 |
| 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):
