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ID: ALA4764679
Max Phase: Preclinical
Molecular Formula: C25H28FN3O3
Molecular Weight: 437.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
Standard InChI: InChI=1S/C25H28FN3O3/c1-28-11-7-17-3-5-20(16-22(17)25(28)30)31-14-2-10-29-12-8-18(9-13-29)24-21-6-4-19(26)15-23(21)32-27-24/h3-6,15-16,18H,2,7-14H2,1H3
Standard InChI Key: RDGPIFCCGRDXMY-UHFFFAOYSA-N
Associated Targets(Human)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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ADRA2A Tclin Adrenergic receptor alpha-2 (812 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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Associated Targets(non-human)
Drd2 Dopamine D2 receptor (7893 Activities)
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Htr1a Serotonin 1a (5-HT1a) receptor (8655 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Htr2c Serotonin 2c (5-HT2c) receptor (1134 Activities)
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HRH1 Histamine H1 receptor (2054 Activities)
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Htr7 Serotonin 7 (5-HT7) receptor (811 Activities)
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Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 437.52 | Molecular Weight (Monoisotopic): 437.2115 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.81 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 3.16 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.05 |
References
| 1. Jin J,Zhang K,Dou F,Hao C,Zhang Y,Cao X,Gao L,Xiong J,Liu X,Liu BF,Zhang G,Chen Y. (2020) Isoquinolinone derivatives as potent CNS multi-receptor D/5-HT/5-HT/5-HT/5-HT agents: Synthesis and pharmacological evaluation., 207 [PMID:32877805] [10.1016/j.ejmech.2020.112709] |
Source
Source(1):