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DIPERODON
ID: ALA338667
Max Phase: Phase
Molecular Formula: C22H27N3O4
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): Diperodon | Diperodon anhydrous
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)
Standard InChI Key: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Associated Targets(Human)
SCN1A Tclin Sodium channel alpha subunits; brain (Types I, II, III) (374 Activities)
FAAH Tchem Anandamide amidohydrolase (3465 Activities)
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HDAC6 Tclin Histone deacetylase 6 (20808 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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PDE6A Tclin Phosphodiesterase 6A (126 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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SLC6A3 Tclin Dopamine transporter (10535 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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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 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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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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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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GIPR Tchem Gastric inhibitory polypeptide receptor (542 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CCKBR Tclin Cholecystokinin B receptor (3550 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GCGR Tclin Glucagon receptor (2563 Activities)
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GHSR Tclin Ghrelin receptor (6229 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ESR2 Tclin Estrogen receptor beta (9272 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CRHR2 Tchem Corticotropin releasing factor receptor 2 (399 Activities)
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MC3R Tchem Melanocortin receptor 3 (5659 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)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MLNR Tchem Motilin receptor (1724 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NTSR1 Tchem Neurotensin receptor 1 (1525 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PGR Tclin Progesterone receptor (8562 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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F2 Tclin Thrombin (11687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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GABRA1 Tclin Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 (1034 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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AR Tclin Androgen Receptor (11781 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Associated Targets(non-human)
SARS-CoV-2 (38078 Activities)
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Vero C1008 (1716 Activities)
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Grin1 Glutamate (NMDA) receptor subunit zeta 1 (2166 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gabra1 GABA receptor alpha-1 subunit (2848 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cacna1b Voltage-gated N-type calcium channel alpha-1B subunit (471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ptgs1 Cyclooxygenase-1 (1373 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ar Androgen Receptor (5522 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 397.48 | Molecular Weight (Monoisotopic): 397.2002 | AlogP: 4.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 8.25 | CX LogP: 4.42 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.65 |
References
| 1. McNeal ET, Lewandowski GA, Daly JW, Creveling CR.. (1985) [3H]Batrachotoxinin A 20 alpha-benzoate binding to voltage-sensitive sodium channels: a rapid and quantitative assay for local anesthetic activity in a variety of drugs., 28 (3): [PMID:2579237] [10.1021/jm00381a019] |
| 2. Vincent F, Nguyen MT, Emerling DE, Kelly MG, Duncton MA.. (2009) Mining biologically-active molecules for inhibitors of fatty acid amide hydrolase (FAAH): identification of phenmedipham and amperozide as FAAH inhibitors., 19 (23): [PMID:19850474] [10.1016/j.bmcl.2009.09.086] |
| 3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 4. PubChem BioAssay data set, |
| 5. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 6. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
| 7. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |
| 8. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL.. (2019) Mapping human microbiome drug metabolism by gut bacteria and their genes., 570 (7762): [PMID:31158845] [10.1038/s41586-019-1291-3] |
Source
Source(6):