XS0

namodenoson

Created:	2023-11-09
Last modified:	2024-04-24

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2 entries where XS0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	16

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Chemical Component Summary
Name	namodenoson
Synonyms	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide; CF102; Cl-IB-MECA
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
Formula	C₁₈ H₁₈ Cl I N₆ O₄
Molecular Weight	544.731
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O
Canonical SMILES	CACTVS	3.385	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3NCc4cccc(c4)I)Cl)O)O
InChI	InChI	1.06	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
InChIKey	InChI	1.06	IPSYPUKKXMNCNQ-PFHKOEEOSA-N

Drug Info: DrugBank

DrugBank ID	DB12885
Name	Namodenoson
Groups	investigational
Description	Namodenoson has been used in trials studying the treatment of Chronic Hepatitis C and Hepatocellular Carcinoma.
Synonyms	Namodenoson 2-Chloro-N(6)-(3-iodobenzyl)adenosine-5'-N-methyluronamide
Categories	Heterocyclic Compounds, Fused-Ring Neurotransmitter Agents Nucleic Acids, Nucleotides, and Nucleosides Nucleosides Purine Nucleosides Purinergic Agents Purinergic Agonists Purinergic P1 Receptor Agonists Purines Ribonucleosides
CAS number	163042-96-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenosine receptor A3	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYF...	unknown	agonist

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