| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2146499
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)c2cccnc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C23H34ClN5O2S2/c1-2-13-29(18-9-10-19-20(15-18)32-23(25)27-19)14-11-16-5-7-17(8-6-16)28-33(30,31)21-4-3-12-26-22(21)24/h3-4,12,16-18,28H,2,5-11,13-15H2,1H3,(H2,25,27)/t16-,17-,18-/m0/s1
Standard InChI Key: OSMDWBWUUPMWBF-BZSNNMDCSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine receptor D2 and D3 225 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 8.45 | CX Basic pKa: 10.66 | CX LogP: 2.95 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.72 |
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):