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ID: ALA1923292
Max Phase: Preclinical
Molecular Formula: C19H21FN2O2
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
Standard InChI: InChI=1S/C19H21FN2O2/c20-16-3-1-15(2-4-16)14-21-7-9-22(10-8-21)17-5-6-18-19(13-17)24-12-11-23-18/h1-6,13H,7-12,14H2
Standard InChI Key: OEFFTIMBYVFOPK-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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Serotonin 2a (5-HT2a) receptor 150 Activities
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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: 328.39 | Molecular Weight (Monoisotopic): 328.1587 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 3.31 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -1.61 |
References
| 1. Kügler F, Sihver W, Ermert J, Hübner H, Gmeiner P, Prante O, Coenen HH.. (2011) Evaluation of 18F-labeled benzodioxine piperazine-based dopamine D4 receptor ligands: lipophilicity as a determinate of nonspecific binding., 54 (24): [PMID:22039961] [10.1021/jm200762g] |
Source
Source(1):