montelukast


SMILES OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Molecular weight (Da) 585.2

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Sankey plot

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CysLT1 CLTR1 Human Leukotriene A pKi 8.55 8.55 8.55 Guide to Pharmacology
GPR17 GPR17 Human A orphans A pKi 5.18 5.18 5.18 ChEMBL
CysLT1 CLTR1 Guinea pig Leukotriene A pKi 8.68 8.99 9.3 ChEMBL
CysLT1 CLTR1 Human Leukotriene A pKi 8.94 8.94 8.94 ChEMBL
NK2 NK2R Human Tachykinin A pKi 5.89 5.89 5.89 ChEMBL
α2C ADA2C Human Adrenoceptors A pKi 6.12 6.12 6.12 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKi 5.5 5.5 5.5 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 5.85 5.85 5.85 ChEMBL
α2A ADA2A Human Adrenoceptors A pKi 5.83 5.83 5.83 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 5.4 5.4 5.4 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 5.71 5.71 5.71 ChEMBL
D3 DRD3 Human Dopamine A pKi 5.58 5.58 5.58 ChEMBL
δ OPRD Human Opioid A pKi 5.77 5.77 5.77 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 8.24 8.24 8.24 Drug Central
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 8.23 8.23 8.23 Drug Central
α2A ADA2A Human Adrenoceptors A pKi 8.23 8.23 8.23 Drug Central
α2C ADA2C Human Adrenoceptors A pKi 8.21 8.21 8.21 Drug Central
β2 ADRB2 Human Adrenoceptors A pKi 8.25 8.25 8.25 Drug Central
β3 ADRB3 Human Adrenoceptors A pKi 8.26 8.26 8.26 Drug Central
D3 DRD3 Human Dopamine A pKi 8.25 8.25 8.25 Drug Central
NK2 NK2R Human Tachykinin A pKi 8.23 8.23 8.23 Drug Central
CysLT1 CLTR1 Human Leukotriene A pKi 8.03 8.03 8.03 Drug Central
CysLT2 CLTR2 Human Leukotriene A pKi 8.28 8.28 8.28 Drug Central
A3 AA3R Human Adenosine A pKi 8.18 8.18 8.18 Drug Central
GPR17 GPR17 Human A orphans A pKi 8.29 8.29 8.29 Drug Central
CysLT1 CLTR1 Guinea pig Leukotriene A pKi 8.03 8.03 8.03 Drug Central
δ OPRD Human Opioid A pKi 8.24 8.24 8.24 Drug Central
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pKi 8.27 8.27 8.27 Drug Central
β2 ADRB2 Human Adrenoceptors A pKi 5.62 5.62 5.62 ChEMBL
A3 AA3R Human Adenosine A pKi 6.61 6.61 6.61 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
CysLT1 CLTR1 Human Leukotriene A pIC50 8.31 8.56 8.64 Guide to Pharmacology
GPR17 GPR17 Mouse A orphans A pIC50 7.21 7.21 7.21 Guide to Pharmacology
CysLT2 CLTR2 Human Leukotriene A pIC50 4.57 4.57 4.57 ChEMBL
CysLT1 CLTR1 Guinea pig Leukotriene A pIC50 9.3 9.3 9.3 ChEMBL
CysLT1 CLTR1 Human Leukotriene A pIC50 6.51 8.47 9.3 ChEMBL
CysLT1 CLTR1 Human Leukotriene A pEC50 7.14 7.14 7.14 ChEMBL
NK2 NK2R Human Tachykinin A pIC50 5.42 5.42 5.42 ChEMBL
α2C ADA2C Human Adrenoceptors A pIC50 5.28 5.28 5.28 ChEMBL
β3 ADRB3 Human Adrenoceptors A pIC50 5.37 5.37 5.37 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pIC50 5.18 5.18 5.18 ChEMBL
α2A ADA2A Human Adrenoceptors A pIC50 5.41 5.41 5.41 ChEMBL
5-HT2B 5HT2B Human 5-Hydroxytryptamine A pIC50 5.2 5.2 5.2 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 5.09 5.09 5.09 ChEMBL
D3 DRD3 Human Dopamine A pIC50 5.11 5.11 5.11 ChEMBL
δ OPRD Human Opioid A pIC50 5.32 5.32 5.32 ChEMBL
GPR17 GPR17 Mouse A orphans A pIC50 8.14 8.14 8.14 Drug Central
β2 ADRB2 Human Adrenoceptors A pIC50 5.46 5.46 5.46 ChEMBL
A3 AA3R Human Adenosine A pIC50 6.36 6.36 6.36 ChEMBL