| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 24 | Yes |
(+)-Quinidine; 56-54-2; C06527; Quinidine
6151-40-2; Prestwick_589; Quinidine hydrochloride monohydrate
6591-63-5; D02272; Quinidex (TN); Quinidine sulfate (USP); Quinidine sulfate hydrate (JP16)
| 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) | 3.06 | 7.17 | -40.03 | 2 | 4 | 1 | 47 | 325.432 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.06 | 7.61 | -90.06 | 3 | 4 | 2 | 48 | 326.44 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 170 - 175 | Acros Organics |
| MP | 173-175 °C(lit.) | Indofine |
| MP | 175o C (dec.) | Indofine |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNA5-1-E | Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7300 | 0.30 | Binding ≤ 10μM |
| KCND2-1-E | Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2200 | 0.33 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 6490 | 0.30 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.31 | Binding ≤ 10μM |
| SCN1A-1-E | Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.32 | Binding ≤ 10μM |
| SCN2A-2-E | Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.32 | Binding ≤ 10μM |
| SCN3A-1-E | Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.32 | Binding ≤ 10μM |
| SCN5A-1-E | Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6900 | 0.30 | Binding ≤ 10μM |
| SCN8A-1-E | Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3200 | 0.32 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5600 | 0.31 | Functional ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.47 | ADME/T ≤ 10μM |
| CP2DQ-1-E | Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2800 | 0.32 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 4 | 0.49 | Functional ≤ 10μM |
| Z50426-6-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other | Other | 51 | 0.43 | Functional ≤ 10μM |
| Z81138-1-O | ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other | Other | 5000 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 323.593657 | 0.38 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 323.593657 | 0.38 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2600 | 0.33 | Binding ≤ 10μM |
| KCND2_RAT | Q63881 | Potassium Voltage-gated Channel Subfamily D Member 2, Rat | 2200 | 0.33 | Binding ≤ 10μM |
| SCN1A_HUMAN | P35498 | Sodium Channel Protein Type I Alpha Subunit, Human | 3200 | 0.32 | Binding ≤ 10μM |
| SCN2A_HUMAN | Q99250 | Sodium Channel Protein Type II Alpha Subunit, Human | 3200 | 0.32 | Binding ≤ 10μM |
| SCN3A_HUMAN | Q9NY46 | Sodium Channel Protein Type III Alpha Subunit, Human | 3200 | 0.32 | Binding ≤ 10μM |
| SCN5A_HUMAN | Q14524 | Sodium Channel Protein Type V Alpha Subunit, Human | 6900 | 0.30 | Binding ≤ 10μM |
| SCN8A_HUMAN | Q9UQD0 | Sodium Channel Protein Type VIII Alpha Subunit, Human | 3200 | 0.32 | Binding ≤ 10μM |
| KCNA5_HUMAN | P22460 | Voltage-gated Potassium Channel Subunit Kv1.5, Human | 7300 | 0.30 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2200 | 0.33 | Functional ≤ 10μM |
| MDR1_MOUSE | P06795 | P-glycoprotein 1, Mouse | 10000 | 0.29 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 25.1188643 | 0.44 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 51 | 0.43 | Functional ≤ 10μM |
| Z81138 | Z81138 | ScN2a (Scrapie-infected Neuroblastoma Cells) | 5000 | 0.31 | Functional ≤ 10μM |
| CP2DQ_RAT | P10634 | Cytochrome P450 2D2, Rat | 2800 | 0.32 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 20 | 0.45 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| CYP2E1 reactions | |
| Fatty acids | |
| Interaction between L1 and Ankyrins | |
| Miscellaneous substrates | |
| Voltage gated Potassium channels | |
| Xenobiotics |
