| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA355619
Max Phase: Preclinical
Molecular Formula: C17H28IN3O4S
Molecular Weight: 370.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+]1(CC)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
Standard InChI: InChI=1S/C17H27N3O4S.HI/c1-4-20(5-2)10-6-7-13(20)12-19-17(21)15-11-14(25(18,22)23)8-9-16(15)24-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2-,18,19,21,22,23);1H
Standard InChI Key: ROCDSYQZUKYZOD-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: 370.50 | Molecular Weight (Monoisotopic): 370.1795 | AlogP: 1.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: -3.47 | CX LogD: -3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.81 |
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):