Details of the Drug

General Information of Drug (ID: DMXDG13)

Drug Name
CP-810123
Synonyms
CP-810123; UNII-E6G4550EC4; CHEMBL604798; E6G4550EC4; BSNKYWSMUAGMDO-UHFFFAOYSA-N; 439608-12-5; SCHEMBL1459339; BDBM50309861; 1,4-Diazabicyclo(3.2.2)nonane, 4-(5-methyloxazolo(4,5-b)pyridin-2-yl)-; 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane; 4-(5-Methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]-nonane; 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diaza-bicyclo[3.2.2]nonane
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 258.32
Topological Polar Surface Area (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H18N4O
IUPAC Name
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-[1,3]oxazolo[4,5-b]pyridine
Canonical SMILES
CC1=NC2=C(C=C1)OC(=N2)N3CCN4CCC3CC4
InChI
InChI=1S/C14H18N4O/c1-10-2-3-12-13(15-10)16-14(19-12)18-9-8-17-6-4-11(18)5-7-17/h2-3,11H,4-9H2,1H3
InChIKey
BSNKYWSMUAGMDO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11184481
CAS Number
439608-12-5
TTD ID
D0X7HD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [1]
Neuronal acetylcholine receptor alpha-7 (CHRNA7) TTLA931 ACHA7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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4 Clinical pipeline report, company report or official report of Roche (2009).
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10 ClinicalTrials.gov (NCT01293669) Glycemic Control, Safety and Tolerability of TC-6987 Monotherapy in Type 2 Diabetes Mellitus. U.S. National Institutes of Health.
11 AQW051, a novel and selective nicotinic acetylcholine receptor alpha7 partial agonist, reduces l-Dopa-induced dyskinesias and extends the duration of l-Dopa effects in parkinsonian monkeys. Parkinsonism Relat Disord. 2014 Nov;20(11):1119-23.
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13 Efficacy of 5-HT3 antagonists and 5-HT4 agonists in irritable bowel syndrome: systematic review and meta-analysis. Am J Gastroenterol. 2009 Jul;104(7):1831-43; quiz 1844.
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15 Management of postoperative nausea and vomiting: focus on palonosetron. Ther Clin Risk Manag. 2009 Feb;5(1):21-34.
16 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
17 Local anesthetics have different mechanisms and sites of action at recombinant 5-HT3 receptors. Reg Anesth Pain Med. 2007 Nov-Dec;32(6):462-70.
18 Cilansetron: a new serotonergic agent for the irritable bowel syndrome with diarrhoea.Expert Opin Investig Drugs.2005 Feb;14(2):185-93.
19 Zatosetron, a potent, selective, and long-acting 5HT3 receptor antagonist: synthesis and structure-activity relationships. J Med Chem. 1992 Jan 24;35(2):310-9.
20 mu-Opioid/5-HT4 dual pharmacologically active agents-efforts towards an effective opioid analgesic with less GI and respiratory side effects (Part I). Bioorg Med Chem Lett. 2009 Oct 1;19(19):5679-83.