Drug Information

Drug General Information
Drug ID
D0FE7H
Former ID
DIB018026
Drug Name
compound 1
Drug Type
Small molecular drug
Indication Multiple scierosis [ICD9: 340; ICD10:G35] Clinical trial [525597], [541668]
Structure
Download
2D MOL
Formula
C44H40BrCl2N3O8
InChI
InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
InChIKey
DQHKQRXAVNDAFY-UWXQCODUSA-N
PubChem Compound ID
9876120
PubChem Substance ID
14841020, 15534825, 22427800, 24164960, 45623088, 79884101, 103289721, 103981059, 127771650, 139351498, 178103155, 196679423, 239327393
Target and Pathway
Target(s) Cathepsin D Target Info Inhibitor [525597]
BioCyc Pathway Thyroid hormone biosynthesis
KEGG Pathway Sphingolipid signaling pathway
Lysosome
Tuberculosis
NetPath Pathway IL2 Signaling Pathway
Pathway Interaction Database LKB1 signaling events
Ceramide signaling pathway
Direct p53 effectors
Validated nuclear estrogen receptor alpha network
Reactome Collagen degradation
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation
References
Ref 525597Synthesis and structure activity relationships of novel small molecule cathepsin D inhibitors. Bioorg Med Chem Lett. 1999 Sep 6;9(17):2531-6.
Ref 541668(http://www.guidetopharmacology.org/) Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6541).
Ref 525597Synthesis and structure activity relationships of novel small molecule cathepsin D inhibitors. Bioorg Med Chem Lett. 1999 Sep 6;9(17):2531-6.

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