| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 1st, 2009 | 28 | Yes |
Popular Name: (4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone (4-Methoxyphenyl)(2-methyl-1-(2-…
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CAS Numbers: 92623-83-1 , 92623-84-2 , [92623-83-1]
(4-Methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1Hindol-3-yl]-Methanone
92623-84-2; D05598; Pravadoline maleate (USAN)
| 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 | 8.87 | -10.91 | 0 | 5 | 0 | 44 | 378.472 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR1-1-E | Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 3155 | 0.28 | Binding ≤ 10μM |
| CNR2-1-E | Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3155 | 0.28 | Binding ≤ 10μM |
| PTGDS-1-E | Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3500 | 0.27 | Binding ≤ 10μM |
| CNR1-1-E | Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 453 | 0.32 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 530 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR1_RAT | P20272 | Cannabinoid CB1 Receptor, Rat | 3155 | 0.28 | Binding ≤ 10μM |
| CNR2_RAT | Q9QZN9 | Cannabinoid CB2 Receptor, Rat | 3155 | 0.28 | Binding ≤ 10μM |
| PTGDS_MOUSE | O09114 | Prostaglandin-H2 D-isomerase, Mouse | 3500 | 0.27 | Binding ≤ 10μM |
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 453 | 0.32 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 319 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| G alpha (i) signalling events | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
