| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2146514
Max Phase: Preclinical
Molecular Formula: C28H44N4O2S2
Molecular Weight: 532.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C28H44N4O2S2/c1-5-17-32(23-12-15-25-26(19-23)35-27(29)30-25)18-16-20-6-10-22(11-7-20)31-36(33,34)24-13-8-21(9-14-24)28(2,3)4/h8-9,13-14,20,22-23,31H,5-7,10-12,15-19H2,1-4H3,(H2,29,30)/t20-,22-,23-/m0/s1
Standard InChI Key: NTNSNTUTHBSPEL-PMVMPFDFSA-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 |
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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: 532.82 | Molecular Weight (Monoisotopic): 532.2906 | AlogP: 5.52 | #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: 10.17 | CX Basic pKa: 10.83 | CX LogP: 5.26 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.54 |
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):