Drug General Information
Drug ID
D0G1XC
Former ID
DNC007542
Drug Name
MHL cyclohexylthiosemicarbazone
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528905]
Structure
Download
2D MOL

3D MOL

Formula
C33H31N3O9S
Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=O)C4=C5C(=CC(=CNNC(=<br />S)NC6CCCCC6)C(=C5O)C(=O)O)CCC4=C3OC)O
InChI
1S/C33H31N3O9S/c1-13-19(37)11-18-23(26(13)38)30(42)25-24(27(18)39)29(41)22-17(31(25)45-2)9-8-14-10-15(21(32(43)44)28(40)20(14)22)12-34-36-33(46)35-16-6-4-3-5-7-16/h10-12,16,34,37-38,40H,3-9H2,1-2H3,(H,43,44)(H2,35,36,46)/b15-12+
InChIKey
VJJLRJIHTUTOTH-NTCAYCPXSA-N
PubChem Compound ID
Target and Pathway
Target(s) Steryl-sulfatase Target Info Inhibitor [528905]
KEGG Pathway Steroid hormone biosynthesis
PathWhiz Pathway Androgen and Estrogen Metabolism
Reactome Glycosphingolipid metabolism
WikiPathways Estrogen metabolism
Vitamin D Receptor Pathway
Sphingolipid metabolism
References
Ref 528905J Med Chem. 2007 Jul 26;50(15):3661-6. Epub 2007 Jun 20.Thiosemicarbazones of formyl benzoic acids as novel potent inhibitors of estrone sulfatase.
Ref 528905J Med Chem. 2007 Jul 26;50(15):3661-6. Epub 2007 Jun 20.Thiosemicarbazones of formyl benzoic acids as novel potent inhibitors of estrone sulfatase.

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