DICL_CP_0315368 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0315368

PubChem CID

5070

Molecular Formula

C₈H₅F₃N₂OS

Molecular Weight

234.202 g/mol

Synonyms/Alias

[riluzole; 1744-22-5; Rilutek; 2-Amino-6-(trifluoromethoxy)benzothiazole; 6-(trifluoromethoxy)benzo[d]thiazol-2-amine; 6-(trifluoromethoxy)-1;3-benzothiazol-2-amine; RP-54274; Riluzolum; Riluzol; 2-am...[riluzole; 1744-22-5; Rilutek; 2-Amino-6-(trifluoromethoxy)benzothiazole; 6-(trifluoromethoxy)benzo[d]thiazol-2-amine; 6-(trifluoromethoxy)-1;3-benzothiazol-2-amine; RP-54274; Riluzolum; Riluzol; 2-amino-6-trifluoromethoxybenzothiazole; 2-Benzothiazolamine; 6-(trifluoromethoxy)-; 2-amino-6-(trifluoromethoxy)benzo[d]thiazole; Tiglutik; C8H5F3N2OS; PK-26124; RP 54274; Riluzol [INN-Spanish]; Riluzolum [INN-Latin]; 2-Benzothiazolamine;6-(trifluoromethoxy)-; Amino-2 trifluoromethoxy-6 benzothiazole; UNII-7LJ087RS6F; NSC-753433; NSC-759823; EXSERVAN; 7LJ087RS6F; MLS000069369; 6-(trifluoromethoxy)-2-benzothiazolamine; 6-Trifluoromethoxy-benzothiazol-2-ylamine; 2-Amino-6-(trifluoromethoxy)-benzothiazole; BHV-0223; CHEMBL744; BENZOTHIAZOLE; 2-AMINO-6-TRIFLUOROMETHOXY-; SMR000058231; CHEBI:8863; DTXSID3045192; Riluzole [USAN:USP:INN:BAN]; 2-amino-6-(trifluoromethoxy)-1;3-benzothiazole; Tiglutik (thickened oral suspension); MFCD00210213; NSC 753433; NSC 759823; NCGC00015882-09; Riluzol (INN-Spanish); Riluzolum (INN-Latin); RILUZOLE (MART.); RILUZOLE [MART.]; RILUZOLE (USP-RS); RILUZOLE [USP-RS]; RILUZOLE (USP IMPURITY); RILUZOLE [USP IMPURITY]; DTXCID1025192; RILUZOLE (USP MONOGRAPH); RILUZOLE [USP MONOGRAPH]; Riluzole (USAN:USP:INN:BAN); Rilutek (TN); CAS-1744-22-5; Amino-2 trifluoromethoxy-6 benzothiazole [French]; Riluzole; solid; Riluzole- Bio-X; BF-37; Riluzole (Rilutek); Prestwick-03A08; 2 Amino 6 trifluoromethoxybenzothiazole; PK26124; TIGLUTIK KIT; Tocris-0768; Opera_ID_548; RILUZOLE [USAN]; Lopac-R-116; RILUZOLE [INN]; RILUZOLE [JAN]; RILUZOLE [MI]; Prestwick0_000167; Prestwick1_000167; Prestwick2_000167; Prestwick3_000167; Spectrum2_000550; Biomol-NT_000245; RILUZOLE [WHO-DD]; cid_5070; Riluzole (JAN/USP/INN); RILUZOLE [EMA EPAR]; Lopac0_001064; SCHEMBL78905; BSPBio_000033; BIDD:GT0055; SPBio_000599; SPBio_001954; RILUZOLE [ORANGE BOOK]; BPBio1_000037; BPBio1_000837; GTPL2326; BDBM30705; N07XX02; Bio1_000416; Bio1_000905; Bio1_001394; HMS1773G08; HMS2089O19; HMS2094G07; HMS2233E14; HMS3263E10; HMS3371A09; HMS3657E13; Pharmakon1600-01505348; AMY14166; BCP02142; HY-B0211; Riluzole - CAS 1744-22-5; Tox21_110252; Tox21_501064; AC-730; BBL013272; CCG-39528; HB6093; NSC753433; NSC759823; s1614; STK503686; AKOS000265071; Tox21_110252_1; DB00740; KS-5231; LP01064; SDCCGSBI-0051034.P003; 2-amino-6-trifluoromethoxy-benzothiazole; 6-(trifluoromethoxy)benzothiazol-2-amine; 6-trifluoromethoxy-2-amino-benzothiazole; NCGC00015882-01; NCGC00015882-02; NCGC00015882-03; NCGC00015882-04; NCGC00015882-05; NCGC00015882-06; NCGC00015882-07; NCGC00015882-08; NCGC00015882-10; NCGC00015882-11; NCGC00015882-12; NCGC00015882-13; NCGC00015882-15; NCGC00015882-28; NCGC00023141-02; NCGC00023141-04; NCGC00023141-05; NCGC00023141-06; NCGC00261749-01; 6-(trifluoromethoxy)-2-aminobenzothiazole; 6-trifluoromethoxybenzo[d]thiazol-2-amine; BR164340; SBI-0051034.P002; 2-Amino-6-(Trifluoromethoxy) Benzothiazole; 6-(Trifluoromethoxy)-2-amino-benzothiazole; DB-030335; EU-0101064; NS00005892; R1174; SW196805-4; EN300-23782; 6-trifluoromethoxy-1;3-benzothiazol-2-ylamine; A13951; C07937; D00775; VU0239571-11; Q415744; SR-01000002997-3; BRD-K21283037-001-02-5; BRD-K21283037-003-03-9; BRD-K21283037-003-06-2; F3282-0020; Z164707762; Riluzole; 6-(Trifluoromethoxy)-1;3-benzothiazol-2-amine; Riluzole; United States Pharmacopeia (USP) Reference Standard; 2-Amino-6-(trifluoromethoxy)-1;3-benzothiazole;2-AMINO-6-(TRIFLUOROMETHOXY)BENZOTHIAZOLE; 6-Trifluoromethoxy-2-aminobenzothiazole; 6-(Trifluoromethoxy)-1;3-benzothiazol-2-amine]

InChI Key

FTALBRSUTCGOEG-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

IUPAC Name

6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

CAS Number

1744-22-5

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

20 21 0 0 0 0 0 0 0 0999 V2000
-1.0735 1.5219 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 1.7930 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 0.828...

Download SDF File (1750 bytes)

Experimental Data

Activity Data

Target Ion Channel

A-type voltage-gated potassium channel KCND3

Uniprot Accession Number

Q62897

Function

Blocker

Species

Rattus norvegicus (Rat)

IC₅₀

IC₅₀: 115600 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 7.3

Holding Potential

−80 to 40 mV mV

Temperature

22–24 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1124/jpet.106.106724

URL

N/A (Not available)

PMID

16815868

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.7771

Complexity

50.7154

TPSA (Å²)

48.14

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