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ID: ALA1803049
Max Phase: Preclinical
Molecular Formula: C28H39N5O3
Molecular Weight: 493.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
Standard InChI: InChI=1S/C28H39N5O3/c1-4-5-14-33-22-24(29-30-33)9-8-19-36-27-13-12-23(20-28(27)35-3)21-31-15-17-32(18-16-31)25-10-6-7-11-26(25)34-2/h6-7,10-13,20,22H,4-5,8-9,14-19,21H2,1-3H3
Standard InChI Key: CSXDCXKRVCLDQH-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
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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: 493.65 | Molecular Weight (Monoisotopic): 493.3053 | AlogP: 4.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 64.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 4.88 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.50 |
References
| 1. Kühhorn J, Hübner H, Gmeiner P.. (2011) Bivalent dopamine D2 receptor ligands: synthesis and binding properties., 54 (13): [PMID:21599022] [10.1021/jm2004859] |
| 2. Kühhorn J, Götz A, Hübner H, Thompson D, Whistler J, Gmeiner P.. (2011) Development of a bivalent dopamine D₂ receptor agonist., 54 (22): [PMID:21999579] [10.1021/jm2009919] |
Source
Source(1):