| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146509
Max Phase: Preclinical
Molecular Formula: C25H38N4O3S2
Molecular Weight: 506.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C25H38N4O3S2/c1-3-15-29(20-8-13-23-24(17-20)33-25(26)27-23)16-14-18-4-6-19(7-5-18)28-34(30,31)22-11-9-21(32-2)10-12-22/h9-12,18-20,28H,3-8,13-17H2,1-2H3,(H2,26,27)/t18-,19-,20-/m0/s1
Standard InChI Key: XNUFVRJZHRSFOO-UFYCRDLUSA-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: 506.74 | Molecular Weight (Monoisotopic): 506.2385 | AlogP: 4.23 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.55 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 10.87 | CX LogP: 3.75 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
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):