UCSF

ZINC03872566

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 37 Yes

Popular Name: Fexofenadine hydrochloride Fexofenadine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 138452-21-8 , 138452-21-8; 153439-40-8; 83799-24-0 , 139965-10-9 , 153439-40-8 , 83799-24-0 , [153439-40-8] , [83799-24-0]

Other Names:

(R)-Fexofenadine

138452-21-8; Allegra; CPD000718798; SAM002700173

153439-40-8; Allegra (TN); D00671; Fexofenadine hydrochloride (JP16/USAN)

159389-12-5

2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-piperidin-1-yl)butyl)phenyl)-2-methylpropanoicacid

2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid

2-(4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butyl)phenyl)-2-methylpropanoic acid hydrochloride

2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid hydrochloride

2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

2-[4-[1-Hydroxy-4-[4-[hydroxy-di(phenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid

4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; 83799-24-0; C06999; Fexofenadine

4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-; C32H39NO4; Carboxyterfenadine; Fexofenadine; F

4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; Carboxyterfenadine; Fexofenadine; Terfenadine acid metabolite; Terfenadine carboxylate; Terfenadine-COOH

76815-58-2

83799-24-0

83799-24-0; D07958; Fexofenadine (INN); Telfast (TN)

AC1L1FQB

Allegra

Allegra Flash

Allegra OD

Allegra-D 12 Hour

Allegra-D 24 Hour

ALLEGRA-D; C32H39NO4.C10H15NO.2HCl; FEXOFENADINE HYDROCHLORIDE; PSEUDOEPHEDRINE HYDROCHLORIDE; LS-178451

Allegra;Carboxyterfenadine;Fexofenadine hydrochloride;Telfast;Terfenadine acid metabolite;Terfenadine carboxylate

Altiva

Benzeneacetic acid, 4-(1-hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethyl-

BRD-A73368467-003-02-8

BSPBio_003521

C06999

C32H39NO4

Carboxyterfenadine

CARBOXYTERFENADINE,TERFENADINECARBOXYLATE

CHEBI:5050

CHEMBL914

CID3348

CPD000718798; Fexofenadine hydrochloride; SAM002700173

D07958

DAP000330

DB00950

EU-0100488

F 9427

Fexofenadine

Fexofenadine (BAN

Fexofenadine (hydrochloride)

Fexofenadine (INN)

Fexofenadine HCl

Fexofenadine [INN:BAN]

Fexofenadine, HCl

FexofenadineHCl

Fexofendine

Fexofenidine hydrochloride

HSDB 7486

HYDROXYHYDROXYDIPHENYLMETHYLPIPERIDINYLBUTYLPHENYLMETHYLPROPANOICACIDHYD

HYDROXYHYDROXYDIPHENYLMETHYLPIPERIDINYLBUTYLPHENYLMETHYLPROPANOICACIDHYDROCHLORID

INN); Fexofenadine HCl (FDA

INN); Fexofenadine Hydrochloride (FDA

KBio2_002449

KBio2_005017

KBio2_007585

KBio3_002742

KBioGR_000807

KBioSS_002456

L000869

LS-28827

M-016455-O

MDL 16455

MDL-16455A

MFCD00865710

MFCD00871892

MolPort-002-508-207

N/A

NA

NCGC00015453-03

NCGC00015453-06

NCGC00092389-02

NCGC00092389-03

SPBio_001197

Spectrum2_001179

Spectrum3_001921

Spectrum4_000204

Spectrum5_001474

Spectrum_001914

STK624102

STOCK6S-26154

Telfast

Telfast (TN)

Terfenadine acid metabolite

Terfenadine carboxylate

Terfenadine carboxylate hydrochloride

Terfenadine-COOH

Terfenidine carboxylate hydrochloride

Terfenidine carboxylate, MDL 16455

UNII-E6582LOH6V

USAN

USAN)

USP

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 14.42 -75.23 3 5 0 85 501.667 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.66e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Indications antihistamine KeyOrganics Bioactives
Target Histamine Receptor Selleck Chemicals
Warnings IRRITANT Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-9997; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
Therapy nonsedating H1-antihistamine SMDC Pharmakon
UniProt Database Links S22A8_HUMAN ChEBI
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-9997; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
PUBCHEM_PATENT_ID US6051585 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 78 0.27 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 27 0.29 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 27 0.29 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.19 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors

Analogs ( Draw Identity 99% 90% 80% 70% )