| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 8th, 2010 | 29 | Yes |
Popular Name: 1-(2',4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-5-methyl-1H-pyrazole-3-carboxamide 1-(2',4'-Bis(trifluoromethyl)-[1…
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CAS Number: 784140-68-7
| 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) | 4.64 | 8.16 | -11.02 | 2 | 4 | 0 | 61 | 413.321 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN9A-1-E | Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 426 | 0.31 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9000 | 0.24 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SCN9A_HUMAN | Q15858 | Sodium Channel Protein Type IX Alpha Subunit, Human | 340 | 0.31 | Binding ≤ 1μM |
| SCN9A_HUMAN | Q15858 | Sodium Channel Protein Type IX Alpha Subunit, Human | 340 | 0.31 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 9000 | 0.24 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Interaction between L1 and Ankyrins | |
| 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.