| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA390181
Max Phase: Preclinical
Molecular Formula: C31H35F2N3O3
Molecular Weight: 535.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NO[C@@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
Standard InChI: InChI=1S/C31H35F2N3O3/c1-37-29-14-9-24(20-30(29)38-2)28-21-27(39-34-28)4-3-15-35-16-18-36(19-17-35)31(22-5-10-25(32)11-6-22)23-7-12-26(33)13-8-23/h5-14,20,27,31H,3-4,15-19,21H2,1-2H3/t27-/m0/s1
Standard InChI Key: PBLLZSMBTAPYBH-MHZLTWQESA-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: 535.64 | Molecular Weight (Monoisotopic): 535.2646 | AlogP: 5.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 5.84 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.90 |
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):