| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1803027
Max Phase: Preclinical
Molecular Formula: C50H64N10O8
Molecular Weight: 933.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C50H64N10O8/c1-61-45-11-7-5-9-43(45)57-21-17-55(18-22-57)33-39-13-15-47(49(31-39)63-3)67-37-41-35-59(53-51-41)25-27-65-29-30-66-28-26-60-36-42(52-54-60)38-68-48-16-14-40(32-50(48)64-4)34-56-19-23-58(24-20-56)44-10-6-8-12-46(44)62-2/h5-16,31-32,35-36H,17-30,33-34,37-38H2,1-4H3
Standard InChI Key: LQTCRFLMOJHQHE-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Associated Targets(non-human)
Dopamine D1 receptor 376 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: 933.12 | Molecular Weight (Monoisotopic): 932.4909 | AlogP: 5.44 | #Rotatable Bonds: 25 |
| Polar Surface Area: 148.22 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.35 | CX LogP: 5.80 | CX LogD: 5.48 |
| Aromatic Rings: 6 | Heavy Atoms: 68 | QED Weighted: 0.07 | Np Likeness Score: -0.88 |
References
| 1. Kühhorn J, Hübner H, Gmeiner P.. (2011) Bivalent dopamine D2 receptor ligands: synthesis and binding properties., 54 (13): [PMID:21599022] [10.1021/jm2004859] |
Source
Source(1):