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ID: ALA4795177
Max Phase: Preclinical
Molecular Formula: C17H16F3N7O2S
Molecular Weight: 439.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
Standard InChI: InChI=1S/C17H16F3N7O2S/c1-7-10-11(21)12(30-15(10)26-25-14(7)29-2)13(28)24-9-5-27(6-9)16-22-3-8(4-23-16)17(18,19)20/h3-4,9H,5-6,21H2,1-2H3,(H,24,28)
Standard InChI Key: VILQHBIGBISKQM-UHFFFAOYSA-N
Associated Targets(Human)
CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 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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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 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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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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MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 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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CHRNA1 Tclin Acetylcholine receptor protein alpha chain (98 Activities)
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CHRNB4 Tclin Neuronal acetylcholine receptor; alpha3/beta4 (2283 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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KCNH2 Tclin HERG (29587 Activities)
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PTGER4 Tclin Prostanoid EP4 receptor (2181 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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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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GABBR1 Tclin GABA-B receptor 1 (184 Activities)
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Associated Targets(non-human)
Chrm4 Muscarinic acetylcholine receptor M4 (559 Activities)
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Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
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Chrm3 Muscarinic acetylcholine receptor M3 (655 Activities)
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Chrm5 Muscarinic acetylcholine receptor M5 (132 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Cacna1b Voltage-gated N-type calcium channel alpha-1B subunit (471 Activities)
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Cacna1c Voltage-gated L-type calcium channel alpha-1C subunit (1321 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 |
|---|
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: 439.42 | Molecular Weight (Monoisotopic): 439.1038 | AlogP: 2.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.15 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.95 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.76 |
References
| 1. Engers DW,Melancon BJ,Gregro AR,Bertron JL,Bollinger SR,Felts AS,Konkol LC,Wood MR,Bollinger KA,Luscombe VB,Rodriguez AL,Jones CK,Bubser M,Yohn SE,Wood MW,Brandon NJ,Dugan ME,Niswender CM,Conn PJ,Bridges TM,Lindsley CW. (2019) VU6005806/AZN-00016130, an advanced M positive allosteric modulator (PAM) profiled as a potential preclinical development candidate., 29 (14.0): [PMID:31113706] [10.1016/j.bmcl.2019.05.026] |
Source
Source(1):