LigandBoxID:D00529

NAME:Montelukast sodium;Singulair
SMILES: OC(CC1(CC1)CSC(c2cccc(c2)C=Cc3ccc5ccc(cc5n3)[Cl])CCc4ccccc4C(O)(C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00529

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C35H35NO3SCl 585.187 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 0.1900 -4.4646
LOGS LOGP    
-4.7153 7.1401    

Links to the same SMILES compounds

LIGANDBOX C07482 D08229 HTS1610-00736556 HTS1610-00736557 HTS1610-00736558
HTS1610-00736559 HTS1610-01514536 HTS1610-01514537 HTS1610-07158937 HTS1610-07158938 HTS1610-07158939
HTS1610-07158940 PDB_MTK
CHEMBL CHEMBL1200681 CHEMBL1555552 CHEMBL787
ZINC ZINC03831150 ZINC03831151 ZINC11615905 ZINC11615906
PUBCHEM 11520399 11527924 11579035 11585689 11585851
11599963 11621727 11636707 11672468 11982415 15950019
16202490 16741971 16755046 16755047 16755048 16760213
23663996 23675119 23686965 23695377 23701947 23702403
23708200 23709775 24178474 24750744 24750745 24750746
24750747 24771777 24823153 24849196 24900754 24946240
24953334 24953675 24953676 24961946 25069061 25069110
25069112 25144508 25144509 25144510 25144656 25144657
25144658 25144796 25144797 25144798 25144799 25210867
25210868 25242390 25256723 25265828 25266936 4248
42641382 44184286 44184436 44184437 44224955 44229568
44229569 44229570 44229639 44229640 44229641 44229707
44229708 44631914 45039959 45138144 46782396 46898101
46926680 49857983 51040909 51040910 51041107 5230878
5281040 5284590 53394937 53396303 56640743 56650607
56650608 56650609 56650610 56841781 56968102 57329473
57344907 57344908 57344909 57345775 57348374 57369299
57369300 57407286 57507208 57591121 58140270 59350261
59603404 60148461 60951 6308453 6540473 9832818
9854596 9854603 9854671 9897843 9897846 9916882
9920152


[Back to top page]