| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3590086
Max Phase: Preclinical
Molecular Formula: C23H27ClN4O3
Molecular Weight: 442.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1
Standard InChI: InChI=1S/C23H27ClN4O3/c1-16-4-6-18(24)20(14-16)28-12-10-27(11-13-28)9-3-2-8-25-22(29)17-5-7-21-19(15-17)26-23(30)31-21/h4-7,14-15H,2-3,8-13H2,1H3,(H,25,29)(H,26,30)
Standard InChI Key: DMKAPLAWGQGMFL-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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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: 442.95 | Molecular Weight (Monoisotopic): 442.1772 | AlogP: 3.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 7.44 | CX LogP: 3.73 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.59 |
References
| 1. Keck TM, John WS, Czoty PW, Nader MA, Newman AH.. (2015) Identifying Medication Targets for Psychostimulant Addiction: Unraveling the Dopamine D3 Receptor Hypothesis., 58 (14): [PMID:25826710] [10.1021/jm501512b] |
Source
Source(1):