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ID: ALA4754102
Max Phase: Preclinical
Molecular Formula: C21H19FN4O
Molecular Weight: 362.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
Standard InChI: InChI=1S/C21H19FN4O/c1-27-19-8-4-5-16-20(19)24-14-15(13-23)21(16)26-11-9-25(10-12-26)18-7-3-2-6-17(18)22/h2-8,14H,9-12H2,1H3
Standard InChI Key: IVIYDHTVCLPJQV-UHFFFAOYSA-N
Associated Targets(Human)
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 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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AR Tclin Androgen Receptor (11781 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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CNR1 Tclin Cannabinoid CB1 receptor (20913 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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GABBR1 Tclin GABA-B receptor 1 (184 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 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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IL1R1 Tclin Interleukin-1 receptor (14 Activities)
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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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MTNR1A Tclin Melatonin receptor 1A (2519 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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CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 Activities)
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CHRNA1 Tclin Acetylcholine receptor protein alpha chain (98 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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KCNH2 Tclin HERG (29587 Activities)
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PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 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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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 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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Associated Targets(non-human)
Grm7 Metabotropic glutamate receptor 7 (580 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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P2rx6 P2X receptor (26 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 |
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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: 362.41 | Molecular Weight (Monoisotopic): 362.1543 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.73 | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.51 |
References
| 1. Reed CW,Kalbfleisch JJ,Wong MJ,Washecheck JP,Hunter A,Rodriguez AL,Blobaum AL,Conn PJ,Niswender CM,Lindsley CW. (2020) Discovery of VU6027459: A First-in-Class Selective and CNS Penetrant mGlu Positive Allosteric Modulator Tool Compound., 11 (9.0): [PMID:32944146] [10.1021/acsmedchemlett.0c00432] |
Source
Source(1):