K5O

Ziftomenib

Created:	2023-06-02
Last modified:	2024-11-20

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2 entries where K5O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	91
Chiral Atom Count	1
Bond Count	96
Aromatic Bond Count	20

2D diagram of K5O

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Chemical Component Summary
Name	Ziftomenib
Systematic Name (OpenEye OEToolkits)	4-methyl-5-[[4-[[2-(methylamino)-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2~{S})-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
Formula	C₃₃ H₄₂ F₃ N₉ O₂ S₂
Molecular Weight	717.871
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)N1CCN(CC1)C(C)Cn1c2ccc(CN3CCC(CC3)Nc3nc(nc4sc(cc34)CC(F)(F)F)NC)c(C)c2cc1C#N
SMILES	CACTVS	3.385	CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[CH](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F)(F)F)sc6n1
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1cc(n2CC(C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F
Canonical SMILES	CACTVS	3.385	CNc1nc(NC2CCN(CC2)Cc3ccc4n(C[C@H](C)N5CCN(CC5)[S](C)(=O)=O)c(cc4c3C)C#N)c6cc(CC(F)(F)F)sc6n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1cc(n2C[C@H](C)N3CCN(CC3)S(=O)(=O)C)C#N)CN4CCC(CC4)Nc5c6cc(sc6nc(n5)NC)CC(F)(F)F
InChI	InChI	1.06	InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1
InChIKey	InChI	1.06	BGGALFIXXQOTPY-NRFANRHFSA-N

Drug Info: DrugBank

DrugBank ID	DB17171
Name	Ziftomenib
Groups	investigational
Synonyms	(s)-4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1-(2-(4-(methylsulfonyl)piperazin-1-yl)propyl)-1h-indole-2-carbonitrile 1h-indole-2-carbonitrile, 4-methyl-5-((4-((2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)-1-piperidinyl)methyl)-1-((2s)-2-(4-(methylsulfonyl)-1-piperazinyl)propyl)- Menin-mll interaction inhibitor ko 539 Ziftomenib
CAS number	2134675-36-6

Related Resource References

Resource Name	Reference
PubChem	138497449
ChEMBL	CHEMBL5095038

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.