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ID: ALA252342
Max Phase: Preclinical
Molecular Formula: C25H36N4
Molecular Weight: 392.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(N)cc2C1
Standard InChI: InChI=1S/C25H36N4/c1-2-12-28(25-11-9-21-8-10-23(26)19-22(21)20-25)16-13-27-14-17-29(18-15-27)24-6-4-3-5-7-24/h3-8,10,19,25H,2,9,11-18,20,26H2,1H3
Standard InChI Key: FJXRWQLSUYHSFX-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
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Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D2 receptor 7893 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: 392.59 | Molecular Weight (Monoisotopic): 392.2940 | AlogP: 3.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.74 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 4.55 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.23 |
References
| 1. Biswas S, Zhang S, Fernandez F, Ghosh B, Zhen J, Kuzhikandathil E, Reith ME, Dutta AK.. (2008) Further structure-activity relationships study of hybrid 7-{[2-(4-phenylpiperazin-1-yl)ethyl]propylamino}-5,6,7,8-tetrahydronaphthalen-2-ol analogues: identification of a high-affinity D3-preferring agonist with potent in vivo activity with long duration of action., 51 (1): [PMID:18072730] [10.1021/jm070860r] |
| 2. Gopishetty B, Zhang S, Kharkar PS, Antonio T, Reith M, Dutta AK.. (2013) Modification of agonist binding moiety in hybrid derivative 5/7-{[2-(4-aryl-piperazin-1-yl)-ethyl]-propyl-amino}-5,6,7,8-tetrahydro-naphthalen-1-ol/-2-amino versions: impact on functional activity and selectivity for dopamine D2/D3 receptors., 21 (11): [PMID:23623679] [10.1016/j.bmc.2013.03.059] |
Source
Source(1):