Molecular Details

DICL_CP_0333693 - 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0333693

PubChem CID

5324346

Molecular Formula

C₁₅H₂₁F₃N₂O₂

Molecular Weight

318.339 g/mol

Synonyms/Alias

[fluvoxamine; 54739-18-3; Fluvoxamina; Fluvoxaminum; Fluvoxaminum [INN-Latin]; Fluvoxamina [INN-Spanish]; UNII-O4L1XPO44W; O4L1XPO44W; Fluvoxamine (INN); 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl...[fluvoxamine; 54739-18-3; Fluvoxamina; Fluvoxaminum; Fluvoxaminum [INN-Latin]; Fluvoxamina [INN-Spanish]; UNII-O4L1XPO44W; O4L1XPO44W; Fluvoxamine (INN); 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine; CHEBI:5138; (Z)-Fluvoxamine; N06AB08; CHEMBL814; DTXCID0024002; DTXSID2044002; FLUVOXAMINE [INN]; Fluvoxaminum (INN-Latin); Fluvoxamina (INN-Spanish); Fluvoxamine [INN:BAN]; (1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime; 1-Penta; 5-methoxy-1-(4-(trifluoromethyl)phenyl)-; O-(2-aminoethyl)oxime; (E)-; 1-Penta; 5-methoxy-1-[4-(trifluoromethyl)phenyl]-;O-(2-aminoethyl)oxime; (1E)-; DU-23000; 5-Methoxy-4-(trifluoromethyl)valerophe (E)-O-(2-aminoethyl)oxime; CAS-54739-18-3; (1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl)oxime; (E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime; NCGC00018193-06; 1-Penta; 5-methoxy-1-[4-(trifluoromethyl)phenyl]-; O-(2-aminoethyl)oxime; (1Z)-; 1-Penta; 5-methoxy-1-[4-(trifluoromethyl)phenyl]-; O-(2-aminoethyl)oxime; (Z)-; 2-[[[(1Z)-5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy]ethanamine; (Z)-Fluvoxamine; FVX; U-23000; FLUVOXAMINE [MI]; Prestwick2_000995; Prestwick3_000995; FLUVOXAMINE [VANDF]; Lopac0_000495; SCHEMBL33983; BSPBio_001089; FLUVOXAMINE [WHO-DD]; BIDD:GT0609; BPBio1_001199; DTXSID60237496; (Z)-5-Methoxy-1-[4-(triflurormethyl)phenyl]-1-penta O-(2-Aminoethyl)oxime Maleate; 1-PENTA; 5-METHOXY-1-(4-(TRIFLUOROMETHYL)PHENYL)-; O-(2-AMINOETHYL)OXIME; (1E)-; HY-B0103; Tox21_110837; BDBM50028091; AKOS016003882; Tox21_110837_1; AC-1679; CCG-204586; CS-1840; DB00176; SDCCGSBI-0050479.P002; (E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)-pentan-1-one O-(2-aminoethyl) oxime; NCGC00018193-04; NCGC00018193-05; NCGC00018193-07; NCGC00018193-08; NCGC00018193-11; NCGC00018193-21; NCGC00021870-04; NCGC00021870-05; 1ST10471; AS-15332; AB00514702; NS00076355; C07571; D07984; AB00513735_05; AB00513735_06; EN300-1709091; A830353; BRD-K53517854-050-03-2; Q27259474; (E)-5-Methoxy-4-(trifluormethyl)valerophenon-O-(2-aminoethyl)oxim; (2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; (E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine; (E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-penta O-(2-Aminoethyl)oxime; 2-(((E)-(5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)amino)oxy)ethan-1-amine; 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine; O-(2-aminoethyl)-N-((1E)-5-methoxy-1-(4-(trifluoromethyl)phenyl)pentylidene)hydroxylamine]

InChI Key

CJOFXWAVKWHTFT-XSFVSMFZSA-N

InChI

InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19...

IUPAC Name

2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

CAS Number

54739-18-3

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

43 43 0 0 0 0 0 0 0 0999 V2000
4.3975 -2.6218 2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8495 -1.6699 1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 -0.445...

Download SDF File (3646 bytes)

Experimental Data

Activity Data

Target Ion Channel

Volume-regulated anion channel (VRAC)

Uniprot Accession Number

Q8IWT6

Function

Blocker

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 12300 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 7.4

Holding Potential

−80 mV mV

Temperature

20–23 °C

Test Method

Patch-clamping

Test Species

endothelial (CPAE) cells

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1007/s00210-002-0567-5

URL

N/A (Not available)

PMID

12122503

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.2015

Complexity

78.7144

TPSA (Å²)

56.84

H-Bond Donors

H-Bond Acceptors

Ring Count

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