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ID: ALA3741992
Max Phase: Preclinical
Molecular Formula: C21H20ClFN2O4
Molecular Weight: 418.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
Standard InChI: InChI=1S/C21H20ClFN2O4/c1-12-8-17(22)19(29-7-6-26)10-18(12)25-21(28)16-11-24-20(27)9-15(16)13-2-4-14(23)5-3-13/h2-5,8,10-11,15,26H,6-7,9H2,1H3,(H,24,27)(H,25,28)/t15-/m0/s1
Standard InChI Key: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Associated Targets(Human)
P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
Plasma (7708 Activities)
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Liver microsome (8277 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2RX1 Tchem P2X purinoceptor 1 (328 Activities)
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P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
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P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)
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P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
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P2RX5 Tchem P2X purinoceptor 5 (52 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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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1509 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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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GALR1 Tchem Galanin receptor 1 (253 Activities)
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GALR2 Tchem Galanin receptor 2 (360 Activities)
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CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
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TNFRSF1A Tchem Tumor necrosis factor receptor R1 (157 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MC4R Tclin Melanocortin receptor 4 (10016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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TACR3 Tchem Neurokinin 3 receptor (1696 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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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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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 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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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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NTSR1 Tchem Neurotensin receptor 1 (1525 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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OPRL1 Tchem Nociceptin receptor (3823 Activities)
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ADCYAP1R1 Tchem Pituitary adenylate cyclase-activating polypeptide type I receptor (345 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
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PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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PTGIR Tclin Prostanoid IP receptor (1280 Activities)
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MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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Blood (2950 Activities)
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Hepatocyte (2737 Activities)
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Associated Targets(non-human)
Plasma (10718 Activities)
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Liver microsome (4459 Activities)
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Rattus norvegicus (775804 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Adra2c Adrenergic receptor alpha-2 (3313 Activities)
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Pdgfrb Platelet-derived growth factor receptor (285 Activities)
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Sstr3 Somatostatin receptor (42 Activities)
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Oprk1 Kappa opioid receptor (774 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Kcnn2 Small conductance calcium-activated potassium channel (260 Activities)
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Tspo Peripheral-type benzodiazepine receptor (1942 Activities)
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P2rx7 P2X purinoceptor 7 (1132 Activities)
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Cynomolgus monkey (4946 Activities)
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Plasma (328 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 |
|---|
Properties
| Molecular Weight: 418.85 | Molecular Weight (Monoisotopic): 418.1096 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -0.87 |
References
| 1. Lopez-Tapia F, Walker KA, Brotherton-Pleiss C, Caroon J, Nitzan D, Lowrie L, Gleason S, Zhao SH, Berger J, Cockayne D, Phippard D, Suttmann R, Fitch WL, Bourdet D, Rege P, Huang X, Broadbent S, Dvorak C, Zhu J, Wagner P, Padilla F, Loe B, Jahangir A, Alker A.. (2015) Novel Series of Dihydropyridinone P2X7 Receptor Antagonists., 58 (21): [PMID:26460788] [10.1021/acs.jmedchem.5b00365] |
Source
Source(1):