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
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 |