| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 23 | No |
Popular Name: ethyl 6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate ethyl 6-(N-(2-chloro-4-fluorophe…
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CAS Numbers: 243983-70-2 , 243984-10-3
(S)-ethyl-6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate
ethyl-6-(N-(2-chloro-4-fluorophenyl)sulfamoyl)cyclohex-1-enecarboxylate
| 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) | 3.77 | 7.62 | -37.1 | 0 | 5 | -1 | 75 | 360.814 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.77 | 7.55 | -10.93 | 1 | 5 | 0 | 72 | 361.822 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TLR4-1-E | Toll-like Receptor 4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| Z80418-3-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other | Other | 5 | 0.51 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TLR4_HUMAN | O00206 | Toll-like Receptor 4, Human | 3.2 | 0.52 | Binding ≤ 1μM |
| TLR4_HUMAN | O00206 | Toll-like Receptor 4, Human | 3.2 | 0.52 | Binding ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 2.5 | 0.52 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of IRF3/IRF7 mediated by TBK1/IKK epsilon | |
| IKK complex recruitment mediated by RIP1 | |
| MyD88-independent cascade | |
| MyD88:Mal cascade initiated on plasma membrane | |
| Toll Like Receptor 4 (TLR4) Cascade | |
| TRAF6 mediated induction of TAK1 complex | |
| TRIF-mediated programmed cell death |
No pre-computed analogs available. Try a structural similarity search.