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ID: ALA4083252
Max Phase: Preclinical
Molecular Formula: C23H29N5OS
Molecular Weight: 423.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCSc2nnc(-c3ccccc3)n2C)CC1
Standard InChI: InChI=1S/C23H29N5OS/c1-26-22(19-9-4-3-5-10-19)24-25-23(26)30-18-8-13-27-14-16-28(17-15-27)20-11-6-7-12-21(20)29-2/h3-7,9-12H,8,13-18H2,1-2H3
Standard InChI Key: RRTCFJGKAMKAIY-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Dopamine D2 receptor 23596 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D4 receptor 7907 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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Histamine H4 receptor 3997 Activities
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Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Delta opioid receptor 15096 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Nicotinic acetylcholine receptor alpha2/beta2 15 Activities
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Nicotinic acetylcholine receptor alpha2/beta4 22 Activities
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Neuronal acetylcholine receptor; alpha3/beta2 155 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha4/beta4 276 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Dopamine D5 receptor 1597 Activities
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Associated Targets(non-human)
GABA-A receptor; anion channel 5731 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: 423.59 | Molecular Weight (Monoisotopic): 423.2093 | AlogP: 3.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.66 | CX LogP: 4.01 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -2.02 |
References
| 1. Reilly SW, Griffin S, Taylor M, Sahlholm K, Weng CC, Xu K, Jacome DA, Luedtke RR, Mach RH.. (2017) Highly Selective Dopamine D3 Receptor Antagonists with Arylated Diazaspiro Alkane Cores., 60 (23): [PMID:29125762] [10.1021/acs.jmedchem.7b01248] |
| 2. Reilly SW, Riad AA, Hsieh CJ, Sahlholm K, Jacome DA, Griffin S, Taylor M, Weng CC, Xu K, Kirschner N, Luedtke RR, Parry C, Malhotra S, Karanicolas J, Mach RH.. (2019) Leveraging a Low-Affinity Diazaspiro Orthosteric Fragment to Reduce Dopamine D3 Receptor (D3R) Ligand Promiscuity across Highly Conserved Aminergic G-Protein-Coupled Receptors (GPCRs)., 62 (10): [PMID:31021617] [10.1021/acs.jmedchem.9b00412] |
Source
Source(1):