DESMETHYLASTEMIZOLE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H29FN4O
Molecular Weight	444.5438
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

OC1=CC=C(CCN2CCC(CC2)NC3=NC4=C(C=CC=C4)N3CC5=CC=C(F)C=C5)C=C1

InChI

InChIKey=LAGYWHSFHIMTPE-UHFFFAOYSA-N

InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

HIDE SMILES / InChI

Molecular Formula	C27H29FN4O
Molecular Weight	444.5438
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

PubMed

PubMed

Show entries

Title	Date	PubMed
Torsade de pointes with an antihistamine metabolite: potassium channel blockade with desmethylastemizole.	1996 Nov 15	8917271
Block of HERG potassium channels by the antihistamine astemizole and its metabolites desmethylastemizole and norastemizole.	1999 Jun	10376921
A clinical drug library screen identifies astemizole as an antimalarial agent.	2006 Aug	16816845

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Substance Class	Chemical
Record UNII	L460QHM1YN
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

R-44-271

Preferred Name

English

DESMETHYLASTEMIZOLE

Common Name

English

PHENOL, 4-(2-(4-((1-((4-FLUOROPHENYL)METHYL)-1H-BENZIMIDAZOL-2-YL)AMINO)-1-PIPERIDINYL)ETHYL)-

Systematic Name

English

R-44271

Code

English

O-DEMETHYLASTEMIZOLE

Common Name

English

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Code System

Code

Type

Description

MESH

C040463

PRIMARY

FDA UNII

L460QHM1YN

PRIMARY

EPA CompTox

DTXSID10224058

PRIMARY

PUBCHEM

155805

PRIMARY

CAS

73736-50-2

PRIMARY

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Related Record

Type

Details


					SEV29N8JND

POTASSIUM VOLTAGE-GATED CHANNEL SUBFAMILY H MEMBER 2

OFF-TARGET->INHIBITOR

Comments:

One of the most potent HERG channel blockers.

Interaction Type:

BINDING

Qualification:

IC50

Amount:

0.001 MICROMOLAR (average)

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Related Record

Type

Details


					7HU6337315

ASTEMIZOLE

PARENT -> METABOLITE ACTIVE

Amount:

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Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Biological Half-life	PHARMACOKINETIC	[9 to 13] days (average)

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