IBD Research Resource Center

BioID	bio2143
Name	VERLUKAST
ChEMBL ID	CHEMBL280481
Molecular Formula	C26H27ClN2O3S2
Molecular Weight	515.1
Molecular Weight (Monoisotopic)	514.1152
Type	Small molecule
Max Phase	Phase 2
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	L-668,019\|L-668019\|MK-0679\|MK-679\|VERLUKAST
Smiles	CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
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+/t26-/m1/s1
Inchi Key	AXUZQJFHDNNPFG-LHAVAQOQSA-N
Molecular Species	ACID
Targets	10.0
Bioactivities	31.0
Np Likeness Score	-0.79
Records Key	['R-(-)-1', '2 (MK-679)', 'Verlukast', '4, MK-571', 'Verlukast', '58; MK-679', 'VERLUKAST', 'Verlukast']
Records Name	['3-[{3-[2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid', '3-[(R)-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid', '3-[(R)-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-(2-dimethylcarbamoyl-ethylsulfanyl)-methylsulfanyl]-propionic acid', 'Verlukast', 'Verlukast', 'Venzair', 'VERLUKAST', 'Verlukast']
Withdrawn Flag	False
Orphan	0