AG000GAT

115104-28-4 | Propanoic acid, 3-[[[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-

AG000GAT

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CAS Number	115104-28-4
Catalog Number	AG000GAT(AGN-PC-0P75LZ)
Chemical Name	Propanoic acid, 3-[[[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-
IUPAC Name	3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
InChI	InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+
InChI Key	AXUZQJFHDNNPFG-UXBLZVDNSA-N
MDL Number	MFCD00797675
Molecular Formula	C26H27ClN2O3S2
Molecular Weight	515.0872
SMILES	O=C(O)CCSC(C1=CC=CC(/C=C/C2=NC3=CC(Cl)=CC=C3C=C2)=C1)SCCC(N(C)C)=O
Synonyms	(3-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thiopropanoic acid, L 660,711, L 660711, L-660711, MK 0571, MK 0679, MK 571, MK-0571, MK-0679, MK-571, MK-679, MK571 cpd, verlukast, verlukast, (R-(E))-isomer, MK 571, VERLUKAST, MK-571, 115104-28-4, L-660711, L 660711, MK 0571, MK-0571, L 660,711, CHEMBL15177, CHEBI:6619, AXUZQJFHDNNPFG-UXBLZVDNSA-N, MK 0679, C26H27ClN2O3S2, 3-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic Acid, Propanoic acid, 3-(((3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, Propanoic acid, 3-(((3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)-, (E)-, Propanoic acid, 3-[[[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]-, AC1NQZ8U, (3-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thiopropanoic acid, SCHEMBL9231584, DTXSID5048390, BDBM86671, GTPL10346, 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid, BCP17188, BDBM50001285, CAS_60719, NSC_60719, PDSP1_001581, PDSP2_001565, AKOS024457058, ACN-053040, LS-172278, RT-016228, C11239, 32258-EP2281815A1, 32258-EP2301933A1, 32258-EP2305640A2, 32258-EP2311827A1, A841842, L002207, SR-01000946824, J-004343, SR-01000946824-1, 5-(3-(2-(7-chloroquinolin-2-yl)ethenyl)phenyl)-8-dimethylcarbamyl-4,6-dithiaoctanoic acid, (E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(3-(dimethylamino)-3-oxopropylthio)methylthio)propanoic acid, (E)-3-[[[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl][[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic acid, 3-(((3-(2-(7-chloroquinoline-2-yl)ethenyl)phenyl)((3-dimethylamino-3-oxopropyl)thio)methyl)thio)propanoic acid, 3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(3-(dimethylamino)-3-oxopropylthio)methylthio)propanoic acid, 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}({[2-(dimethylcarbamoyl)ethyl]sulfanyl})methyl)sulfanyl]propanoic acid, 3-[[[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-[[3-(dimethylamino)-3-oxopropyl]thio]methyl]thio]propanoic acid, 3-[[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxidanylidene-propyl]sulfanyl-methyl]sulfanylpropanoic acid, 3-[[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid, 3-[[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-(3-dimethylamino-3-oxopropyl)sulfanylmethyl]sulfanylpropanoic acid, 3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-diethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid, 3-[{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid, 3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid(MK-571), 3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid(MK-571, L-660711), MK571 cpd, UNII-76LB1G2X6V, verlukast, (R-(E))-isomer, MK-679, 76LB1G2X6V, MK571, MK-0679, C26-H27-Cl-N2-O3-S2, CID5281888, C059141, 86-84-0, (E)-3-[[[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-[[(3-DIMETHYLAMINO)-3-OXOPROPYL]THIO]METHYL]THIO]-PROPANOIC ACID, SODIUM SALT, 120443-16-5,

Complexity	693
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	514.115g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	515.083g/mol
Monoisotopic Mass	514.115g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	5.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number