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

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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	5-pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)- 4-(cyclopropylamino)-2-((4-(4-(ethanesulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide Cerdulatinib
Categories	Sulfur Compounds
CAS number	1198300-79-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase JAK3	MAPPSEETPLIPQRSCSLLSTEAGALHVLLPARGPGPPQRLSFSFGDHLA...	unknown	inhibitor
Tyrosine-protein kinase JAK2	MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKS...	unknown	modulator
Tyrosine-protein kinase SYK	MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGG...	unknown	modulator
Tyrosine-protein kinase JAK1	MQYLNIKEDCNAMAFCAKMRSSKKTEVNLEAPEPGVEVIFYLSDREPLRL...	unknown	inhibitor

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682