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ID: ALA4086541
Max Phase: Preclinical
Molecular Formula: C21H28N2O
Molecular Weight: 324.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
Standard InChI: InChI=1S/C21H28N2O/c1-18-15-22(16-20-9-11-21(24-2)12-10-20)13-6-14-23(18)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3/t18-/m0/s1
Standard InChI Key: DQXPNGAYKBRAHC-SFHVURJKSA-N
Associated Targets(Human)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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ALB Tchem Serum albumin (2651 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 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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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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NMBR Tchem Neuromedin B receptor (236 Activities)
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GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
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BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)
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CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)
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CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)
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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 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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MC3R Tchem Melanocortin receptor 3 (5659 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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NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
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Tmem97 Sigma intracellular receptor 2 (922 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: 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 |
|---|
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: 324.47 | Molecular Weight (Monoisotopic): 324.2202 | AlogP: 3.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 15.71 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.10 | CX LogP: 3.81 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.99 |
References
| 1. Fanter L, Müller C, Schepmann D, Bracher F, Wünsch B.. (2017) Chiral-pool synthesis of 1,2,4-trisubstituted 1,4-diazepanes as novel σ1 receptor ligands., 25 (17): [PMID:28764962] [10.1016/j.bmc.2017.07.027] |
Source
Source(1):