61T

[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate

Created:	2016-01-14
Last modified:	2024-09-27

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2 entries where 61T is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	16

2D diagram of 61T

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Chemical Component Summary
Name	[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Synonyms	MLN7243
Systematic Name (OpenEye OEToolkits)	[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Formula	C₁₉ H₂₀ F₃ N₅ O₅ S₂
Molecular Weight	519.518
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.5	c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)NC4CC(C(C4O)O)COS(=O)(=O)N
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.5	c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
InChIKey	InChI	1.03	KJDAGXLMHXUAGV-DGWLBADLSA-N

Drug Info: DrugBank

DrugBank ID	DB15013
Name	TAK-243
Groups	investigational
Description	TAK-243 is under investigation in clinical trial NCT03816319 (TAK-243 in Treating Patients With Relapsed or Refractory Acute Myeloid Leukemia or Refractory Myelodysplastic Syndrome or Chronic Myelomonocytic Leukemia).
Synonyms	TAK-243
Categories	Amides Anions Electrolytes Hydrogen Sulfide Ions Sulfones Sulfur Compounds
CAS number	1450833-55-2

Related Resource References

Resource Name	Reference
PubChem	71715374
ChEMBL	CHEMBL4297405

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.