| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA170310
Max Phase: Preclinical
Molecular Formula: C16H26IN3O4S
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+]1(C)CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC.[I-]
Standard InChI: InChI=1S/C16H25N3O4S.HI/c1-4-19(2)9-5-6-12(19)11-18-16(20)14-10-13(24(17,21)22)7-8-15(14)23-3;/h7-8,10,12H,4-6,9,11H2,1-3H3,(H2-,17,18,20,21,22);1H
Standard InChI Key: GGINIPYKGWMXAG-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: 356.47 | Molecular Weight (Monoisotopic): 356.1639 | AlogP: 0.70 | #Rotatable Bonds: 6 |
| 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: -3.83 | CX LogD: -3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.71 |
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):