| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA243224
Max Phase: Preclinical
Molecular Formula: C26H35N3O4
Molecular Weight: 453.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
Standard InChI: InChI=1S/C26H35N3O4/c1-4-32-24-10-6-5-9-23(24)29-16-14-28(15-17-29)13-7-8-21-19-22(27-33-21)20-11-12-25(30-2)26(18-20)31-3/h5-6,9-12,18,21H,4,7-8,13-17,19H2,1-3H3/t21-/m1/s1
Standard InChI Key: BUSRXNBLQQVZCO-OAQYLSRUSA-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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Dopamine receptors; D2 & D3 635 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine receptors; D3 & D4 312 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: 453.58 | Molecular Weight (Monoisotopic): 453.2628 | AlogP: 4.20 | #Rotatable Bonds: 10 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.06 | CX LogP: 4.13 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -0.99 |
References
| 1. Jung JY, Jung SH, Koh HY.. (2007) Asymmetric synthesis of chiral piperazinylpropylisoxazoline ligands for dopamine receptors., 42 (7): [PMID:17316913] [10.1016/j.ejmech.2006.12.030] |
Source
Source(1):