| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2397391
Max Phase: Preclinical
Molecular Formula: C23H30N4O
Molecular Weight: 378.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC1=CC[C@@H](N(CCC)CCCCNC(=O)c2cc3ccccn3n2)CC1
Standard InChI: InChI=1S/C23H30N4O/c1-3-15-26(20-12-10-19(4-2)11-13-20)16-8-6-14-24-23(28)22-18-21-9-5-7-17-27(21)25-22/h2,5,7,9-10,17-18,20H,3,6,8,11-16H2,1H3,(H,24,28)/t20-/m1/s1
Standard InChI Key: KVEHVMQJUPMJNA-HXUWFJFHSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D4 receptor 7907 Activities
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Dopamine D3 receptor 14368 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: 378.52 | Molecular Weight (Monoisotopic): 378.2420 | AlogP: 3.67 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.64 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.91 | CX LogP: 3.76 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.44 |
References
| 1. Hiller C, Kling RC, Heinemann FW, Meyer K, Hübner H, Gmeiner P.. (2013) Functionally selective dopamine D2/D3 receptor agonists comprising an enyne moiety., 56 (12): [PMID:23730937] [10.1021/jm400520c] |
Source
Source(1):