| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146502
Max Phase: Preclinical
Molecular Formula: C29H40N6O2S
Molecular Weight: 536.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NC(=O)c2cccc(-c3noc(CC)n3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C29H40N6O2S/c1-3-15-35(23-12-13-24-25(18-23)38-29(30)32-24)16-14-19-8-10-22(11-9-19)31-28(36)21-7-5-6-20(17-21)27-33-26(4-2)37-34-27/h5-7,17,19,22-23H,3-4,8-16,18H2,1-2H3,(H2,30,32)(H,31,36)/t19-,22-,23-/m0/s1
Standard InChI Key: YQCXZAHQXAHRBR-VJBMBRPKSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 536.75 | Molecular Weight (Monoisotopic): 536.2933 | AlogP: 5.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.17 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.66 | CX LogP: 5.68 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.83 |
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):