| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA179757
Max Phase: Preclinical
Molecular Formula: C27H31N3O
Molecular Weight: 413.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C27H31N3O/c31-27(24-12-11-21-7-1-2-9-23(21)19-24)28-15-5-6-16-29-17-18-30-25(20-29)14-13-22-8-3-4-10-26(22)30/h1-4,7-12,19,25H,5-6,13-18,20H2,(H,28,31)
Standard InChI Key: KIVKVDKAEVGINM-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
Dopamine D5 receptor 30 Activities
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Dopamine D4 receptor 285 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 |
|---|
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: 413.57 | Molecular Weight (Monoisotopic): 413.2467 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 4.92 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.06 |
References
| 1. 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] |
| 2. 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] |
| 3. Chen J, Ding K, Ding K, Levant B, Wang S.. (2006) Design of novel hexahydropyrazinoquinolines as potent and selective dopamine D3 receptor ligands with improved solubility., 16 (2): [PMID:16290142] [10.1016/j.bmcl.2005.09.053] |
Source
Source(1):