| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146504
Max Phase: Preclinical
Molecular Formula: C28H38N4O2S2
Molecular Weight: 526.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C28H38N4O2S2/c1-2-16-32(24-12-14-26-27(19-24)35-28(29)30-26)17-15-20-7-10-23(11-8-20)31-36(33,34)25-13-9-21-5-3-4-6-22(21)18-25/h3-6,9,13,18,20,23-24,31H,2,7-8,10-12,14-17,19H2,1H3,(H2,29,30)/t20-,23-,24-/m0/s1
Standard InChI Key: RCHNJYNOHFAIOZ-OYDLWJJNSA-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: 526.77 | Molecular Weight (Monoisotopic): 526.2436 | AlogP: 5.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.32 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 10.76 | CX LogP: 4.64 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -1.49 |
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):