CALMIDAZOLIUM ION

Details

Stereochemistry	RACEMIC
Molecular Formula	C31H23Cl6N2O
Molecular Weight	652.245
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	1

SHOW SMILES / InChI

Structure Search

SMILES

ClC1=CC=C(C=C1)C(N2C=C[N+](CC(OCC3=CC=C(Cl)C=C3Cl)C4=CC=C(Cl)C=C4Cl)=C2)C5=CC=C(Cl)C=C5

InChI

InChIKey=CTKNMSVWMRRCPW-UHFFFAOYSA-N

InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1

HIDE SMILES / InChI

Molecular Formula	C31H23Cl6N2O
Molecular Weight	652.245
Charge	1
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Targets

Primary Target	Pharmacology	Potency
Phosphodiesterase 1 12 Target ID: CHEMBL2111322 Sources: https://www.ncbi.nlm.nih.gov/pubmed/10856426	Inhibitor 8297	0.15 µM [IC50]
Calmodulin 17 Target ID: CHEMBL6093 Sources: https://www.ncbi.nlm.nih.gov/pubmed/15130089	Antagonist 2778
Ca2+-transporting ATPase 2 Target ID: Ca2+-transporting ATPase Sources: https://www.ncbi.nlm.nih.gov/pubmed/6141789	Inhibitor 8297	0.35 µM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:29:48 GMT 2023` Edited by `admin` on `Sat Dec 16 08:29:48 GMT 2023`
Record UNII	4R9H38JAWL
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALMIDAZOLIUM ION

Common Name

English

CALMIDAZOLIUM, (±)-

Systematic Name

English

CALMIDAZOLIUM

Common Name

English

1H-IMIDAZOLIUM, 3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-

Systematic Name

English

3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-1H-IMIDAZOLIUM

Systematic Name

English

CALMIDAZOLIUM CATION

Common Name

English

Code System Code Type Description

CAS

95013-41-5

Created by admin on Sat Dec 16 08:29:48 GMT 2023 , Edited by admin on Sat Dec 16 08:29:48 GMT 2023

PRIMARY

EPA CompTox

DTXSID30915173

Created by admin on Sat Dec 16 08:29:48 GMT 2023 , Edited by admin on Sat Dec 16 08:29:48 GMT 2023

PRIMARY

PUBCHEM

2531

Created by admin on Sat Dec 16 08:29:48 GMT 2023 , Edited by admin on Sat Dec 16 08:29:48 GMT 2023

PRIMARY

FDA UNII

4R9H38JAWL

Created by admin on Sat Dec 16 08:29:48 GMT 2023 , Edited by admin on Sat Dec 16 08:29:48 GMT 2023

PRIMARY

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