| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146512
Max Phase: Preclinical
Molecular Formula: C25H38N4O2S2
Molecular Weight: 490.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(C)c2)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C25H38N4O2S2/c1-3-14-29(21-11-12-23-24(17-21)32-25(26)27-23)15-13-19-7-9-20(10-8-19)28-33(30,31)22-6-4-5-18(2)16-22/h4-6,16,19-21,28H,3,7-15,17H2,1-2H3,(H2,26,27)/t19-,20-,21-/m0/s1
Standard InChI Key: XORMUKFAWRJGAY-ACRUOGEOSA-N
Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
Dopamine receptor D2 and D3 225 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 490.74 | Molecular Weight (Monoisotopic): 490.2436 | AlogP: 4.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.32 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 10.79 | CX LogP: 4.20 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.73 |
References
| 1. Chen J, Levant B, Wang S.. (2012) High-affinity and selective dopamine D₃ receptor full agonists., 22 (17): [PMID:22871578] [10.1016/j.bmcl.2012.07.003] |
Source
Source(1):