| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2397477
Max Phase: Preclinical
Molecular Formula: C32H47N5O3
Molecular Weight: 549.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC1=CC[C@H](N(CCC)CCCCNC(=O)c2ccc(OCCCc3cnn(CCCC)n3)c(OC)c2)CC1
Standard InChI: InChI=1S/C32H47N5O3/c1-5-8-22-37-34-25-28(35-37)12-11-23-40-30-18-15-27(24-31(30)39-4)32(38)33-19-9-10-21-36(20-6-2)29-16-13-26(7-3)14-17-29/h3,13,15,18,24-25,29H,5-6,8-12,14,16-17,19-23H2,1-2,4H3,(H,33,38)/t29-/m0/s1
Standard InChI Key: HKOJNCZKZSYFEQ-LJAQVGFWSA-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 |
|---|
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: 549.76 | Molecular Weight (Monoisotopic): 549.3679 | AlogP: 5.43 | #Rotatable Bonds: 18 |
| Polar Surface Area: 81.51 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.91 | CX LogP: 4.93 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.98 |
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):