Drug General Information
Drug ID
D0S8CE
Former ID
DNC013542
Drug Name
XR-9577
Drug Type
Small molecular drug
Indication Discovery agent Investigative [529220]
Structure
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2D MOL

3D MOL

Formula
C34H30N4O2
Canonical SMILES
C1CN(CC2=CC=CC=C21)CCC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4NC(=<br />O)C5=CC6=CC=CC=C6N=C5
InChI
1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
InChIKey
JCKRZMGEVAGHHV-UHFFFAOYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Multidrug resistance protein 1 Target Info Inhibitor [529220]
Multidrug resistance-associated protein 1 Target Info Inhibitor [529220]
KEGG Pathway ABC transporters
Bile secretion
MicroRNAs in cancerhsa02010:ABC transporters
Sphingolipid signaling pathway
Vitamin digestion and absorption
MicroRNAs in cancer
NetPath Pathway IL2 Signaling Pathway
TCR Signaling PathwayNetPath_18:IL6 Signaling Pathway
Pathway Interaction Database HIF-1-alpha transcription factor networks1p_s1p1_pathway:S1P1 pathway
Sphingosine 1-phosphate (S1P) pathway
Reactome ABC-family proteins mediated transportR-HSA-196741:Cobalamin (Cbl, vitamin B12) transport and metabolism
ABC-family proteins mediated transport
WikiPathways Nuclear Receptors in Lipid Metabolism and Toxicity
Abacavir transport and metabolism
Multi Drug Resistance Protein 1 (Glycoprotein 1) Regulation
Integrated Pancreatic Cancer Pathway
Allograft Rejection
Drug Induction of Bile Acid Pathway
Codeine and Morphine MetabolismWP2650:Arachidonic acid metabolism
Irinotecan Pathway
Metabolism of water-soluble vitamins and cofactors
References
Ref 529220Bioorg Med Chem. 2008 Mar 1;16(5):2448-62. Epub 2007 Nov 28.Functional assay and structure-activity relationships of new third-generation P-glycoprotein inhibitors.
Ref 529220Bioorg Med Chem. 2008 Mar 1;16(5):2448-62. Epub 2007 Nov 28.Functional assay and structure-activity relationships of new third-generation P-glycoprotein inhibitors.

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