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ID: ALA2203406
Max Phase: Preclinical
Molecular Formula: C27H34N4O2S
Molecular Weight: 478.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CC[C@]1(O)C[C@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C27H34N4O2S/c1-2-12-31(22-9-10-23-24(15-22)34-26(28)30-23)13-11-27(33)16-21(17-27)29-25(32)20-8-7-18-5-3-4-6-19(18)14-20/h3-8,14,21-22,33H,2,9-13,15-17H2,1H3,(H2,28,30)(H,29,32)/t21-,22-,27-/m0/s1
Standard InChI Key: QXYZJXCNTMMWEO-BERHBOFZSA-N
Associated Targets(Human)
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 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)
Rattus norvegicus (775804 Activities)
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Drd2 Dopamine D2 receptor (7893 Activities)
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Drd3 Dopamine D3 receptor (1050 Activities)
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Gabrp 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: 478.66 | Molecular Weight (Monoisotopic): 478.2402 | AlogP: 4.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.48 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.18 | CX LogP: 3.37 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.88 |
References
| 1. Chen J, Collins GT, Levant B, Woods J, Deschamps JR, Wang S.. (2011) CJ-1639: A Potent and Highly Selective Dopamine D3 Receptor Full Agonist., 2 (8): [PMID:22125662] [10.1021/ml200100t] |
| 2. Moritz AE, Free RB, Weiner WS, Akano EO, Gandhi D, Abramyan A, Keck TM, Ferrer M, Hu X, Southall N, Steiner J, Aubé J, Shi L, Frankowski KJ, Sibley DR.. (2020) Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist., 63 (10): [PMID:32342685] [10.1021/acs.jmedchem.0c00424] |
Source
Source(1):