| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170622
Max Phase: Preclinical
Molecular Formula: C15H23IN2O4S2
Molecular Weight: 359.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[S+]1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
Standard InChI: InChI=1S/C15H22N2O4S2.HI/c1-3-22-8-4-5-11(22)10-17-15(18)13-9-12(23(16,19)20)6-7-14(13)21-2;/h6-7,9,11H,3-5,8,10H2,1-2H3,(H2-,16,17,18,19,20);1H
Standard InChI Key: GSMKULASQMUADZ-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: 359.49 | Molecular Weight (Monoisotopic): 359.1094 | AlogP: 0.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | 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: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.03 |
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):