9JR

4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one

Created:	2018-05-15
Last modified:	2019-01-30

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1 entries where 9JR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Systematic Name (OpenEye OEToolkits)	4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
Formula	C₂₂ H₃₀ N₆ O₂
Molecular Weight	410.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
SMILES	OpenEye OEToolkits	2.0.6	CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N
Canonical SMILES	CACTVS	3.385	CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)CN4CCCC4)N
InChI	InChI	1.03	InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
InChIKey	InChI	1.03	VFOKSTCIRGDTBR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB12687
Name	Vesatolimod
Groups	investigational
Description	Vesatolimod has been used in trials studying the treatment of Hepatitis B and Chronic Hepatitis B.
Synonyms	Vesatolimod
Categories	Anti-Infective Agents Antiviral Agents Heterocyclic Compounds, Fused-Ring Toll-Like Receptor 7, agonists
CAS number	1228585-88-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Toll-like receptor 7	MVFPMWTLKRQILILFNIILISKLLGARWFPKTLPCDVTLDVPKNHVIVD...	unknown	modulator

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