IBD Research Resource Center

BioID	bio2832
Name	MONTELUKAST SODIUM
ChEMBL ID	CHEMBL1200681
Molecular Formula	C35H35ClNNaO3S
Molecular Weight	608.18
Molecular Weight (Monoisotopic)	585.2104
Type	Small molecule
Max Phase	Phase 4
Target ID	Tar12
Target Name	Toll-like receptor 9 (TLR9)
Synonyms	MK-476\|MONTELUKAST (AS SODIUM)\|MONTELUKAST MONOSODIUM SALT\|MONTELUKAST SODIUM\|NSC-759107\|SINGULAIR
Smiles	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
Inchi	InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
Inchi Key	LBFBRXGCXUHRJY-HKHDRNBDSA-M
Molecular Species	ACID
Targets	74.0
Bioactivities	224.0
Np Likeness Score	-0.21
Records Key	['MONTELUKAST SODIUM', 'Singulair', 'SID170465230', 'MONTELUKAST SODIUM', 'SAM001246657', 'MONTELUKAST SODIUM', '35', 'MONTELUKAST SODIUM', 'Montelukast', 'SID56320471', 'SID144205750', 'MONTELUKAST SODIUM', 'MONTELUKAST SODIUM', 'EUB0000423aNa', 'EUB0000423aNa', 'Monte', 'EUB0000423aNa', 'EUB0000423aNa']
Records Name	['MONTELUKAST SODIUM', 'Montelukast Sodium', 'SID170465230', 'MONTELUKAST SODIUM', 'C0164912', 'MONTELUKAST SODIUM', 'Montelukast sodium', 'MONTELUKAST SODIUM', 'Montelukast sodium', 'SID56320471', 'SID144205750', 'MONTELUKAST SODIUM', 'MONTELUKAST SODIUM', 'MONTELUKAST', 'MONTELUKAST', 'Montelukast sodium', 'MONTELUKAST', 'MONTELUKAST']
Withdrawn Flag	False
Orphan	0