17-Dimethylaminoethylamino-17-demethoxygeldanamycin

17-Dimethylaminoethylamino-17-demethoxygeldanamycin
Names
	IUPAC name [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(2-dimethylaminoethylamino)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
	Other names 17-DMAG; Alvespimycin
Identifiers
CAS Number	467214-20-6 [FDA];
3D model (JSmol)	Interactive image; Interactive image;
ChEBI	CHEBI:65324 ;
ChEMBL	ChEMBL383824 ;
ChemSpider	16744073 ;
PubChem CID	5288674;
UNII	001L2FE0M3 ;
CompTox Dashboard (EPA)	DTXSID00963646 ;
	InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 Key: KUFRQPKVAWMTJO-LMZWQJSESA-N ; InChI=1/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 Key: KUFRQPKVAWMTJO-LMZWQJSEBL;
	SMILES C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC;
Properties
Chemical formula	C32H48N4O8
Molar mass	616.756 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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	Infobox references

17-Dimethylaminoethylamino-17-demethoxygeldanamycin (17-DMAG) is a chemical compound which is a semi-synthetic derivative of the antibiotic geldanamycin.[1][2] It is being studied for the possibility of treating cancer.[3]

References

WO application 2002079167, Snader, Kenneth M.; Vishnuvajjala, B. Rao; Hollingshead, Melinda G.; Sausville, Edward A., "Preparation of geldanamycin derivatives for the treatment of cancer", published 2002
Rastelli, Giulio; Tian, Zong-Qiang; Wang, Zhan; Myles, David; Liu, Yaoquan (2005). "Structure-based design of 7-carbamate analogs of geldanamycin". Bioorganic & Medicinal Chemistry Letters. 15 (22): 5016–5021. doi:10.1016/j.bmcl.2005.08.013. PMID 16165354.
Sausville, E. A.; Tomaszewski, J. E.; Ivy, P. (2003). "Clinical development of 17-allylamino, 17-demethoxygeldanamycin". Curr. Cancer Drug Targets. 3 (5): 377–83. doi:10.2174/1568009033481831. PMID 14529389.

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[1] WO application 2002079167, Snader, Kenneth M.; Vishnuvajjala, B. Rao; Hollingshead, Melinda G.; Sausville, Edward A., "Preparation of geldanamycin derivatives for the treatment of cancer", published 2002

[2] Rastelli, Giulio; Tian, Zong-Qiang; Wang, Zhan; Myles, David; Liu, Yaoquan (2005). "Structure-based design of 7-carbamate analogs of geldanamycin". Bioorganic & Medicinal Chemistry Letters. 15 (22): 5016–5021. doi:10.1016/j.bmcl.2005.08.013. PMID 16165354.

[3] Sausville, E. A.; Tomaszewski, J. E.; Ivy, P. (2003). "Clinical development of 17-allylamino, 17-demethoxygeldanamycin". Curr. Cancer Drug Targets. 3 (5): 377–83. doi:10.2174/1568009033481831. PMID 14529389.