RS1

4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where RS1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
Systematic Name (OpenEye OEToolkits)	4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxy-oxane-4-carboxamide
Formula	C₁₉ H₂₀ Cl N O₆ S
Molecular Weight	425.883
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)CC3(C(=O)NO)CCOCC3
SMILES	CACTVS	3.341	ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
Canonical SMILES	CACTVS	3.341	ONC(=O)C1(CCOCC1)C[S](=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Oc2ccc(cc2)Cl)S(=O)(=O)CC3(CCOCC3)C(=O)NO
InChI	InChI	1.03	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKey	InChI	1.03	ROSNVSQTEGHUKU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08490
Name	CTS-1027
Groups	experimental investigational
Description	CTS-1027 has been used in trials studying the treatment of Hepatitis C and Chronic Hepatitis C Virus Infection.
Synonyms	4-(4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL )-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE 4-(((4-(4-CHLOROPHENOXY)PHENYL)SULFONYL)-METHYL) TETRAHYDRO-N-HYDROXY-2H-PYRAN-4-CARBOXAMIDE CTS-1027 2H-PYRAN-4-CARBOXAMIDE, 4-(((4-(4-CHLOROPHENOXY)PHENYL)SULFONYL)METHYL)TETRAHYDRO-N-HYDROXY- 4-(4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL)-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE 4-[[[4-(4-Chlorophenoxy)phenyl]sulfonyl]-methyl] tetrahydro-N-hydroxy-2H-pyran-4-carboxamide
Categories	Amines Hydroxy Acids Hydroxylamines
CAS number	193022-04-7

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Stromelysin-1	MKSLPILLLLCVAVCSAYPLDGAARGEDTSMNLVQKYLENYYDLKKDVKQ...	unknown	inhibitor
Interstitial collagenase	MHSFPPLLLLLFWGVVSHSFPATLETQEQDVDLVQKYLEKYYNLKNDGRQ...	unknown	inhibitor
72 kDa type IV collagenase	MEALMARGALTGPLRALCLLGCLLSHAAAAPSPIIKFPGDVAPKTDKELA...	unknown	inhibitor
Matrix metalloproteinase-9	MSLWQPLVLVLLVLGCCFAAPRQRQSTLVLFPGDLRTNLTDRQLAEEYLY...	unknown	inhibitor
Collagenase 3	MHPGVLAAFLFLSWTHCRALPLPSGGDEDDLSEEDLQFAERYLRSYYHPT...	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