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ID: ALA2430439
Max Phase: Preclinical
Molecular Formula: C22H28N6O
Molecular Weight: 392.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCn2cc(-c3cccnc3)nn2)CC1
Standard InChI: InChI=1S/C22H28N6O/c1-29-22-9-3-2-8-21(22)27-15-13-26(14-16-27)11-4-5-12-28-18-20(24-25-28)19-7-6-10-23-17-19/h2-3,6-10,17-18H,4-5,11-16H2,1H3
Standard InChI Key: HUFKKUQWYKMUNC-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine receptors; D3 & D4 312 Activities
Dopamine D4 receptor 7907 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D2 receptor 23596 Activities
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Dopamine D1 receptor 9720 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: 392.51 | Molecular Weight (Monoisotopic): 392.2325 | AlogP: 2.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 3.01 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.84 |
References
| 1. Insua I, Alvarado M, Masaguer CF, Iglesias A, Brea J, Loza MI, Carro L.. (2013) Synthesis and binding affinity of new 1,4-disubstituted triazoles as potential dopamine D(3) receptor ligands., 23 (20): [PMID:24012118] [10.1016/j.bmcl.2013.08.047] |
Source
Source(1):