| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 41 | No |
Popular Name: Zafirlukast Zafirlukast
Find On: PubMed — Wikipedia — Google
CAS Numbers: 107753-78-6 , [107753-78-6]
107753-78-6; Accolate (TN); D00411; Zafirlukast (JAN/USAN/INN)
107753-78-6; C07206; Zafirlukast
4-(5-cyclopentyloxy-carbonylamino-1-methyl-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide
4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide
4-(5-cyclopentyloxycarbonylamino-2-methylindol-3-yl-methyl)-3-methoxy-N-O-tolylsulfonylbenzamide
Accolate, Accoleit, Vanticon, Zafirlukast
AstraZeneca brand of zafirlukast
CPD000466316; SAM001246577; ZAFIRLUKAST
Cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate
cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 5.75 | 9.97 | -67.37 | 1 | 9 | -1 | 122 | 574.679 | 9 | ↓ |
| Ref Reference (pH 7) | 5.75 | 9.41 | -24.1 | 2 | 9 | 0 | 119 | 575.687 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 5.69 | 12.06 | -20.43 | 2 | 9 | 0 | 116 | 575.687 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.62e-04 g/l | DrugBank-approved |
| biological_use | Antiasthmatic agent | IBScreen Bioactives |
| UniProt Database Links | CLTR1_HUMAN; CLTR1_MOUSE | ChEBI |
| Patent Database Links | EP1229034; EP1707216; EP1712220; EP1769797; EP1894559; US2003236298; US2004261190; US2005059686; US2005080003; US2005101540; US2005182103; US2006135511; US2006148790; US2006270676; US2006270681; US2007196285; US2007196494; US2007197467; US2007207222; US20 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00200z | NIH Clinical Collection via PubChem |
| mechanism | Potent leukotriene D4 receptor antagonist (LTRA) | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00200z | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 44 | 0.25 | Binding ≤ 10μM |
| CLTR2-1-E | Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.30 | Binding ≤ 10μM |
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.28 | Functional ≤ 10μM |
| CLTR2-1-E | Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5 | 0.28 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2500 | 0.19 | ADME/T ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 1 | 0.31 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 1 | 0.31 | Functional ≤ 10μM |
| Z80566-1-O | U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other | Other | 1 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 0.3 | 0.33 | Binding ≤ 1μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 0.3 | 0.33 | Binding ≤ 1μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 0.3 | 0.33 | Binding ≤ 10μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 0.3 | 0.33 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 1.03 | 0.31 | Functional ≤ 10μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 2 | 0.30 | Functional ≤ 10μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 5 | 0.28 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 1 | 0.31 | Functional ≤ 10μM |
| Z80566 | Z80566 | U-937 (Histiocytic Lymphoma Cells) | 1 | 0.31 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 2500 | 0.19 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| G alpha (q) signalling events | |
| Leukotriene receptors | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.