6YA

3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one

Created:	2016-07-22
Last modified:	2017-08-02

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1 entries where 6YA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	16

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Chemical Component Summary
Name	3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
Systematic Name (OpenEye OEToolkits)	3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
Formula	C₂₁ H₂₀ Cl F₃ N₄ O₃ S
Molecular Weight	500.922
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14
SMILES	OpenEye OEToolkits	2.0.5	CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14
Canonical SMILES	OpenEye OEToolkits	2.0.5	CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl
InChI	InChI	1.03	InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKey	InChI	1.03	GTQTUABHRCWVLL-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB15672
Name	Rilematovir
Groups	investigational
Description	Rilematovir is under investigation in clinical trial NCT04056611 (Effects of JNJ-53718678 in Adult and Adolescent Participants Who Had a Hematopoietic Stem Cell Transplantation and Who Are Infected With Respiratory Syncytial Virus (RSV)).
Synonyms	Rilematovir
Categories	Heterocyclic Compounds, Fused-Ring Imidazoles
CAS number	1383450-81-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Fusion glycoprotein F0	MELLILKANAITTILTAVTFCFASGQNITEEFYQSTCSAVSKGYLSALRT...	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