| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 32 | No |
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CAS Numbers: 629664-81-9 , [629664-81-9]
629664-81-9; D08277; Turofexorate isopropyl (USAN/INN)
Isopropyl3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
| 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) | 4.68 | 12.79 | -10.7 | 1 | 5 | 0 | 62 | 438.474 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | FXR | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 16 | 0.34 | Binding ≤ 10μM |
| ANDR-1-E | Androgen Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.22 | Functional ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.22 | Functional ≤ 10μM |
| GCR-1-E | Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.22 | Functional ≤ 10μM |
| MCR-1-E | Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.22 | Functional ≤ 10μM |
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4 | 0.37 | Functional ≤ 10μM |
| PRGR-1-E | Progesterone Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10000 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 16 | 0.34 | Binding ≤ 1μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 16 | 0.34 | Binding ≤ 10μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 10000 | 0.22 | Functional ≤ 10μM |
| NR1H4_MOUSE | Q60641 | Bile Acid Receptor, Mouse | 152 | 0.30 | Functional ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 15 | 0.34 | Functional ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 10000 | 0.22 | Functional ≤ 10μM |
| GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 10000 | 0.22 | Functional ≤ 10μM |
| MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 10000 | 0.22 | Functional ≤ 10μM |
| PRGR_HUMAN | P06401 | Progesterone Receptor, Human | 10000 | 0.22 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| BMAL1:CLOCK,NPAS2 activates circadian gene expression | |
| Endogenous sterols | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
