| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA341774
Max Phase: Preclinical
Molecular Formula: C22H25FN2O
Molecular Weight: 352.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H25FN2O/c23-19-10-7-18(8-11-19)22(26)6-3-13-24-14-15-25-20(16-24)12-9-17-4-1-2-5-21(17)25/h1-2,4-5,7-8,10-11,20H,3,6,9,12-16H2
Standard InChI Key: CDMKFCYALGWSEN-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
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Dopamine D5 receptor 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D4 receptor 285 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 |
|---|
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: 352.45 | Molecular Weight (Monoisotopic): 352.1951 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 4.37 | CX LogD: 3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.20 |
References
| 1. Varady J, Wu X, Fang X, Min J, Hu Z, Levant B, Wang S.. (2003) Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor: discovery of novel and potent D3 ligands through a hybrid pharmacophore- and structure-based database searching approach., 46 (21): [PMID:14521403] [10.1021/jm030085p] |
| 2. Ji M, Chen J, Ding K, Ding K, Wu X, Varady J, Levant B, Wang S.. (2005) Design, synthesis and structure-activity relationship studies of hexahydropyrazinoquinolines as a novel class of potent and selective dopamine receptor 3 (D3) ligands., 15 (6): [PMID:15745825] [10.1016/j.bmcl.2005.01.037] |
| 3. Ding K, Ding K, Chen J, Ji M, Wu X, Varady J, Yang CY, Lu Y, Deschamps JR, Levant B, Wang S.. (2005) Enantiomerically pure hexahydropyrazinoquinolines as potent and selective dopamine 3 subtype receptor ligands., 48 (9): [PMID:15857123] [10.1021/jm049031l] |
Source
Source(1):