| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 12th, 2008 | 24 | Yes |
Popular Name: Sulindac sulfide Sulindac sulfide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 32004-67-4 , 49627-27-2
(Z)-5-Fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-1H-indene-3-acetic acid
(Z)-5-Fluoro-2-methyl-1-[p-(methylthio)benzylidene]indene-3-acetic acid
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-, (Z)-
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-(4-(methylthio)phenyl)methylene-, (Z)-
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-(p-(methylthio)benzylidene)-
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
3-Acetyl-5-fluoro-2-methyl-1-[4-(methylsulphanyl)benzylidene]-1H-indene
5-Fluoro-2-methyl-1-((4-(methylthio)phenyl)methylene)-1H-indene-3-acetic acid
5-Fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-yl acetic acid
5-fluoro-2-methyl-1-(4-methylthiobenzylidene)inden-3-ylacetic acid
5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid
{5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1h-inden-3-yl}acetic acid
{5-Fluoro-2-methyl-1-[4-(methylthio)benzylidene]-1H-inden-3-yl}acetic acid
| 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) | 3.74 | 13.18 | -53.63 | 0 | 2 | -1 | 40 | 339.411 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GPR44-1-E | G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3500 | 0.32 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 50 | 0.43 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 100 | 0.41 | Binding ≤ 10μM |
| PPARG-2-E | Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic | Eukaryotes | 800 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 50 | 0.43 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.41 | Binding ≤ 1μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 50 | 0.43 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.41 | Binding ≤ 10μM |
| GPR44_HUMAN | Q9Y5Y4 | G Protein-coupled Receptor 44, Human | 3500 | 0.32 | Binding ≤ 10μM |
| PPARG_HUMAN | P37231 | Peroxisome Proliferator-activated Receptor Gamma, Human | 800 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| Nicotinamide salvaging | |
| Nuclear Receptor transcription pathway | |
| PPARA activates gene expression | |
| Prostanoid ligand receptors | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Transcriptional regulation of white adipocyte differentiation |
