| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA169175
Max Phase: Preclinical
Molecular Formula: C13H18N2O4S2
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CCCS1
Standard InChI: InChI=1S/C13H18N2O4S2/c1-19-12-5-4-10(21(14,17)18)7-11(12)13(16)15-8-9-3-2-6-20-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,16)(H2,14,17,18)
Standard InChI Key: HUXIXDCKPXWEFE-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 252 Activities
Molecule Features
| 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 |
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: 330.43 | Molecular Weight (Monoisotopic): 330.0708 | AlogP: 0.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -1.31 |
References
| 1. Harrold MW, Wallace RA, Farooqui T, Wallace LJ, Uretsky N, Miller DD.. (1989) Synthesis and D2 dopaminergic activity of pyrrolidinium, tetrahydrothiophenium, and tetrahydrothiophene analogues of sulpiride., 32 (4): [PMID:2522993] [10.1021/jm00124a024] |
Source
Source(1):