Drug Information

Drug General Information
Drug ID
D0R7QY
Former ID
DNC003634
Drug Name
EMATE
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528905]
Formula
C18H23NO4S
Canonical SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI
1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey
RVKFQAJIXCZXQY-CBZIJGRNSA-N
PubChem Compound ID
127676
Target and Pathway
Target(s) Carbonic anhydrase II Target Info Inhibitor [528582]
Steryl-sulfatase Target Info Inhibitor [528905]
KEGG Pathway Nitrogen metabolism
Proximal tubule bicarbonate reclamation
Collecting duct acid secretion
Gastric acid secretion
Pancreatic secretion
Bile secretionhsa00140:Steroid hormone biosynthesis
NetPath Pathway IL4 Signaling Pathway
EGFR1 Signaling Pathway
PathWhiz Pathway Androgen and Estrogen Metabolism
Reactome Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxideR-HSA-1660662:Glycosphingolipid metabolism
WikiPathways Reversible Hydration of Carbon Dioxide
Uptake of Carbon Dioxide and Release of Oxygen by Erythrocytes
Uptake of Oxygen and Release of Carbon Dioxide by ErythrocytesWP697: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 528582J Med Chem. 2006 Dec 28;49(26):7683-96.2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity.
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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