| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2146516
Max Phase: Preclinical
Molecular Formula: C23H34ClN5O2S2
Molecular Weight: 512.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cnccc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C23H34ClN5O2S2/c1-2-12-29(18-7-8-20-21(14-18)32-23(25)27-20)13-10-16-3-5-17(6-4-16)28-33(30,31)22-15-26-11-9-19(22)24/h9,11,15-18,28H,2-8,10,12-14H2,1H3,(H2,25,27)/t16-,17-,18-/m0/s1
Standard InChI Key: MSRXDKBIXQIVFE-BZSNNMDCSA-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 |
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Properties
| Molecular Weight: 512.15 | Molecular Weight (Monoisotopic): 511.1842 | AlogP: 4.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.21 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 10.66 | CX LogP: 2.73 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.67 |
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):