DICL_CP_0359783 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0359783

PubChem CID

4046

Molecular Formula

C₁₇H₁₆F₆N₂O

Molecular Weight

378.316 g/mol

Synonyms/Alias

[mefloquine; Lariam; 49752-90-1; GNF-Pf-5544; [2;8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol; alpha-2-Piperidyl-2;8-bis(trifluoromethyl)quinoline-4-methanol; [2;8-bis(trifluoromethyl)q...[mefloquine; Lariam; 49752-90-1; GNF-Pf-5544; [2;8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol; alpha-2-Piperidyl-2;8-bis(trifluoromethyl)quinoline-4-methanol; [2;8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol; alpha-2-Piperidinyl-2;8-bis(trifluoromethyl)-4-quinolinemethanol; CHEMBL416956; CHEBI:63681; Racemic mefloquine; (2;8-bis(trifluoromethyl)quinolin-4-yl)(piperidin-2-yl)methanol; [2;8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol; Mefloqui; WR-142490; melfoquine; Mefaquin; rac-mefloquine; SR-05000001820; threo-MefloquineHydrochloride; NSC-758233; EINECS 256-468-3; WR 142;490; Spectrum_001312; Prestwick0_000126; Prestwick1_000126; Prestwick2_000126; Prestwick3_000126; Spectrum2_001516; Spectrum3_000953; Spectrum4_001066; Spectrum5_001122; SCHEMBL21782; BSPBio_000172; KBioGR_001392; KBioSS_001792; DivK1c_000790; SPECTRUM1503070; SPBio_001591; SPBio_002111; BPBio1_000190; GTPL4252; [(R*;S*)-2;8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol; HMS502H12; KBio1_000790; KBio2_001792; KBio2_004360; KBio2_006928; KBio3_002046; DTXSID50860636; (DL-erythro-.alpha.-2-Piperidyl-2;8-bis(trifluoromethyl)-4-quinolinemethanol; NINDS_000790; HMS1922C09; 4-Quinolinemethanol; .alpha.-(2R)-2-piperidinyl-2;8-bis(trifluoromethyl)-; (.alpha.S)-rel-; BCP09262; BDBM50022889; CCG-39182; STL581681; AKOS030575625; DB00358; IDI1_000790; NCGC00094994-01; NCGC00094994-02; NCGC00094994-03; NCGC00094994-04; NCGC00094994-06; SBI-0051761.P002; DB-179095; AB00052310; NS00005035; Ro-21-5998-001; AB00052310_09; EN300-1696285; Q736270; BRD-A89585551-003-03-4; BRD-A89585551-003-08-3; SR-05000001820-11; (2;8-Bis-trifluoromethyl-quinolin-4-yl)-piperidin-2-yl-methanol; 4-Quinolinemethanol; alpha-2-piperidinyl-2;8-bis(trifluoromethyl)-; rel-(2;8-bis(trifluoromethyl)quinolin-4-yl)(piperidin-2-yl)methanol; (2;8-Bis-trifluoromethyl-quinolin-4-yl)-(1-methyl-piperidin-2-yl)-methanol; (S)-(2;8-Bis-trifluoromethyl-quinolin-4-yl)-(R)-piperidin-2-yl-methanol; (S)-(2;8-Bis-trifluoromethyl-quinolin-4-yl)-piperidin-2-yl-methanol; 2-[(2;8-Bis-trifluoromethyl-quinolin-4-yl)-hydroxy-methyl]-piperidinium; (2;8-Bis-trifluoromethyl-quinolin-4-yl)-piperidin-2-yl-methanol( Mefloquine); (2;8-Bis-trifluoromethyl-quinolin-4-yl)-piperidin-2-yl-methanol; (Mefloquine or MF); 2;8-di(trifluoromethyl)-4-quinolyl-hexahydro-2-pyridinylmethanol(Mefloquine); 4-Quinolinemethanol; .alpha.-2-piperidinyl-2;8-bis(trifluoromethyl)-; (R*;S*)-(.+/-.)-]

InChI Key

XEEQGYMUWCZPDN-UHFFFAOYSA-N

InChI

InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h...

IUPAC Name

[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol

CAS Number

49752-90-1

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

42 44 0 0 0 0 0 0 0 0999 V2000
-4.3267 -0.4848 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 -0.3734 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 0.880...

Download SDF File (3589 bytes)

Experimental Data

Activity Data

Target Ion Channel

Connexin 50

Uniprot Accession Number

P28236

Function

Blocker

Species

Mus musculus (Mouse)

IC₅₀

IC₅₀: 1100 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.2

Holding Potential

0 mV mV

Temperature

Not mention

Test Method

Patch-clamping

Test Species

N2A cells

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1073/pnas.0402044101

URL

N/A (Not available)

PMID

15297615

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

4.4479

Complexity

82.3485

TPSA (Å²)

45.15

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties