S5I

Cerdulatinib

Created:	2022-12-13
Last modified:	2023-12-20

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1 entries where S5I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	12

2D diagram of S5I

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Chemical Component Summary
Name	Cerdulatinib
Synonyms	4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)	4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
Formula	C₂₀ H₂₇ N₇ O₃ S
Molecular Weight	445.538
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
SMILES	OpenEye OEToolkits	3.1.0.0	CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N
Canonical SMILES	CACTVS	3.385	CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N
InChI	InChI	1.06	InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKey	InChI	1.06	BGLPECHZZQDNCD-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB15499
Name	Cerdulatinib
Groups	investigational
Description	Cerdulatinib is under investigation in clinical trial NCT04021082 (CELTIC-1: A Phase 2B Study of Cerdulatinib in Patients With Relapsed/refractory Peripheral T-cell Lymphoma (PTCL)).
Synonyms	4-(cyclopropylamino)-2-((4-(4-(ethanesulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide 5-pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)- Cerdulatinib
Categories	Sulfur Compounds
CAS number	1198300-79-6

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4116008
PubChem	44595079
ChEMBL	CHEMBL4116008

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.