| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 26 | Yes |
Popular Name: MEFLOQUINE MEFLOQUINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 51773-92-3 , 53230-10-7 , [53230-10-7]
(+)-(11R,2'S)-erythro-Mefloquine
(+)-erythro-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-
(+)-threo-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-, (11S, 2'S)-
(+/-)-erythro-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-
(+/-)-threo-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-
(-)-(11S,2'R)-erythro-Mefloquine
(-)-threo-4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-, (11R, 2'R)-
(DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol
4-Quinolinemethanol, .alpha.-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (.alpha.S)-
4-Quinolinemethanol, .alpha.-(2S)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (.alpha.R)-
4-Quinolinemethanol, .alpha.-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(.+/-.)-
4-quinolinemethanol, a-2-piperidinyl-2,8-bis(trifluoromethyl)-
4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-
4-Quinolinemethanol, alpha-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaS)-rel-
4-Quinolinemethanol, alpha-(2S)-2-piperidinyl-2,8-bis(trifluoromethyl)-, (alphaR)-
4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-
4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+-)-
4-Quinolinemethanol, alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-, (R*,S*)-(+/-)-
51773-92-3; D00831; Lariam (TN); Mefloquine hydrochloride (JP16/USP)
51773-92-3; Mefloquine hydrochloride; Prestwick_538
53230-10-7; C07633; Mefloquine
53230-10-7; D04895; Mefloquine (USAN/INN)
alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol
alpha-2-Piperidyl-2,8-bis(trifluoromethyl)quinoline-4-methanol
DL-alfa-(2R,alfaS)-2-Piperidino-2,8-bis(trifluoromethyl)quinoline-4-methanol HCl
Erthro-.alpha.-[2-piperidyl]-2,8-bis[trifluoromethyl]-4-quinolinemethanol
GNF-Pf-5544; Ro-215998; WR-142490; Ro-215998001
[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol
[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol
| 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) | 4.24 | 6.35 | -59.95 | 3 | 3 | 1 | 50 | 379.324 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.24 | 5.69 | -9.16 | 2 | 3 | 0 | 45 | 378.316 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.80e-02 g/l | DrugBank-approved |
| Therapy | antimalarial | SMDC MicroSource |
| PUBCHEM_PATENT_ID | EP0966285A1; WO1998039003A1; WO2000013682A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 255 | 0.36 | Binding ≤ 10μM |
| AA2AR-2-E | Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 61 | 0.39 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 5623 | 0.28 | Binding ≤ 10μM |
| Z102013-2-O | Plasmodium Malariae (cluster #2 Of 2), Other | Other | 47 | 0.39 | Functional ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 9 | 0.43 | Functional ≤ 10μM |
| Z50417-3-O | Leishmania Infantum (cluster #3 Of 4), Other | Other | 7000 | 0.28 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 91 | 0.38 | Functional ≤ 10μM |
| Z50426-6-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other | Other | 8 | 0.44 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 7900 | 0.27 | Functional ≤ 10μM |
| Z80418-1-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 2), Other | Other | 6500 | 0.28 | ADME/T ≤ 10μM |
| Z81135-3-O | L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other | Other | 4760 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 255 | 0.36 | Binding ≤ 1μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 61 | 0.39 | Binding ≤ 1μM |
| AA1R_HUMAN | P30542 | Adenosine A1 Receptor, Human | 255 | 0.36 | Binding ≤ 10μM |
| AA2AR_HUMAN | P29274 | Adenosine A2a Receptor, Human | 61 | 0.39 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2600 | 0.30 | Binding ≤ 10μM |
| Z50417 | Z50417 | Leishmania Infantum | 7000 | 0.28 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 7900 | 0.27 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.31 | 0.51 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 12 | 0.43 | Functional ≤ 10μM |
| Z102013 | Z102013 | Plasmodium Malariae | 36.8 | 0.40 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 10.2 | 0.43 | Functional ≤ 10μM |
| Z81135 | Z81135 | L6 (Skeletal Muscle Myoblast Cells) | 4760 | 0.29 | ADME/T ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 6500 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.