Molecular Details

DICL_CP_0332978 - (3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0332978

PubChem CID

667467

Molecular Formula

C₁₈H₁₈ClNS

Molecular Weight

315.869 g/mol

Synonyms/Alias

[chlorprothixene; 113-59-7; Taractan; Chlorprothixen; Truxal; Clorprotixeno; Iaractan; Rentovet; Traquilan; Trictal; Vetacalm; Paxyl; Truxil; Chlorprothixenum; Chlorprotixen; Chlothixen; Chlorprotixen...[chlorprothixene; 113-59-7; Taractan; Chlorprothixen; Truxal; Clorprotixeno; Iaractan; Rentovet; Traquilan; Trictal; Vetacalm; Paxyl; Truxil; Chlorprothixenum; Chlorprotixen; Chlothixen; Chlorprotixene; Clorprotisene; Truxaletten; Tardan; (Z)-chlorprothixene; Tactaran; N-714; Tarasan; Ro 4-0403; MK 184; N 714C; Ro-4-0403; cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene; (Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene; UNII-9S7OD60EWP; N 714; 9S7OD60EWP; Chlorprotixine; NSC-18720; Clorprotixeno [INN-Spanish]; Chlorprothixenum [INN-Latin]; Chloroprothixene; CHEBI:50931; HSDB 2808; (3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethylpropan-1-amine; (Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethylpropan-1-amine; cis-Chlorprothixene; EINECS 204-032-8; alpha-Chlorprothixene; NSC 18720; Ro-40403; CHEMBL908; N-714RO 4-0403; DTXSID4022810; (Z)-2-Chloro-N;N-dimethylthioxanthene-delta(sup 9;gamma)-propylamine; {3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}DIMETHYLAMINE; NSC18720; Chlorprothixene [USAN:USP:INN:BAN:JAN]; Clorprotixeno (INN-Spanish); 1-Propanamine; 3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethyl-; (Z)-; Chlorprothixenum (INN-Latin); CHLORPROTHIXENE (MART.); CHLORPROTHIXENE [MART.]; Clorprotisene [DCIT]; Cloxan; Thioxanthene-delta9;gamma-propylamine; 2-chloro-N;N-dimethyl-; (Z)-; Thioxanthene-delta(sup 9);gamma-propylamine; 2-chloro-N;N-dimethyl-; (Z)-; .alpha.-Chlorprothixene; Taractan (TN); Chlorprothixene (USAN:USP:INN:BAN:JAN); (3Z)-3-(2-chlorothioxanthen-9-ylidene)-N;N-dimethylpropan-1-amine; CHEBI:3651; DTXCID102810; clorprotixene; [3-(2-CHLORO-9H-THIOXANTHEN-9-YLIDENE)PROPYL]DIMETHYLAMINE; 3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethyl-1-propanamine; 3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethylpropan-1-amine; Chlorprothixene (JAN/USAN/INN); Chlorprothixene;(S); NSC56379; Prestwick2_000348; CHLORPROTHIXENE [MI]; SCHEMBL94235; SCHEMBL94236; CHLORPROTHIXENE [INN]; CHLORPROTHIXENE [JAN]; (Z)-3-(2-Chlorothioxanthen-9-ylidene)-NN-dimethylpropylamine; MLS000768404; CHLORPROTHIXENE [HSDB]; CHLORPROTHIXENE [USAN]; CHLORPROTHIXENE [VANDF]; 2-Chloro-9-[3-(dimethylamino)propylidene]thioxanthene; CHLORPROTHIXENE [WHO-DD]; GTPL11976; 2-Chloro-N; .gamma.-propylamine; WSPOMRSOLSGNFJ-AUWJEWJLSA-N; 2-Chloro-9-[.omega.-(dimethylamino)propylidene]thioxanthene; HMS2788N19; HMS3884C10; {3-[2-Chloro-thioxanthen-(9Z)-ylidene]-propyl}-dimethyl-amine; 1-Propanamine;N-dimethyl-; (Z)-; HY-B0274; BDBM50240514; CCG-36988; CHLORPROTHIXENE [ORANGE BOOK]; MFCD00869180; PDSP1_001124; PDSP2_001108; s1771; STK545163; (3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N;N-dimethyl-1-propanamine; 1-Propanamine; 3-(2-chloro-9H-thioxanthen-9-ylidene)-N;N-dimethyl-; (3Z)-; AKOS005065593; DB01239; KS-5102; NCGC00166133-01; SMR000431796; (Z)-2-Chloro-N;(sup.gamma.)-propylamine; C3505; NS00010434; Chlorprothixene 100 microg/mL in Acetonitrile; C07953; D00790; EN300-119498; WLN: T C666 BS IYJ FG IU3N1 & 1; EN300-1273049; J-002997; BRD-K36207157-001-09-6; BRD-K81091703-003-01-0; Q63395672; Thioxanthene-.delta.(sup 9); 2-chloro-N;N-dimethyl-; (Z)-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene; Thioxanthene-.DELTA.9; 2-chloro-N;N-dimethyl-; (Z)-; Z2315576239; (alpha-2-chloro-9-omega-dimethylamino-propylamine)thioxanthene; 2-CHLORO-9-(3-(DIMETHYLAMINO)PROPYLIDENE)-THIOXANTHENE; 2-CHLORO-9-(OMEGA-DI-METHYLAMINOPROPYLIDENE)THIOXANTHENE; (.alpha.-2-Chloro-9-.omega.-dimethylamino-propylamine)thioxanthene; 2-CHLORO-N;N-DIMETHYL-3-THIOXANTHEN-9-YLIDENEPROPYLAMINE; ALPHA-2-CHLORO-10-(3-DIMETHYLAMINOPROPYLIDENE)-THIAXANTHENE; TRANS-2-CHLORO-9-(3-DIMETHYLAMINOPROPYLIDENE)THIAXANTHENE; (3Z)-3-(2-chlorothioxanthen-9-ylidene)-N;N-dimethyl-propan-1-amine; 2-CHLORO-N;N-DIMETHYLTHIOXANTHENE-DELTA(SUP 9); GAMMA-PROPYLAMINE; (Z)-2-CHLORO-N;N-DIMETHYLTHIOXANTHENE-.DELTA.(SUP 9;.GAMMA.)-PROPYLAMINE; THIOXANTHENE-DELTA(9;GAMMA)-PROPYLAMINE; 2-CHLORO-N;N-DIMETHYL-; (Z)-; THIOXANTHENE-DELTA(SUP 9); GAMMA-PROPYLAMINE; 2-CHLORO-N;N-DIMETHYL-]

InChI Key

WSPOMRSOLSGNFJ-AUWJEWJLSA-N

InChI

InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,...

IUPAC Name

(3Z)-3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine

CAS Number

113-59-7

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

39 41 0 0 0 0 0 0 0 0999 V2000
-4.3690 0.1979 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 0.9754 -0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 2.094...

Download SDF File (3340 bytes)

Experimental Data

Activity Data

Target Ion Channel

Voltage-gated proton channel (Hv1)

Uniprot Accession Number

Q3U2S8

Function

Inhibitor

Species

Mus musculus (Mouse)

IC₅₀

IC₅₀: 1700 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

−70 mV mV

Temperature

22–24 °C

Test Method

Patch-clamping

Test Species

Not specified

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.ejphar.2016.03.009

URL

N/A (Not available)

PMID

26945819

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

5.188

Complexity

92.267

TPSA (Å²)

3.24

H-Bond Donors

H-Bond Acceptors

Ring Count

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