UCSF

ZINC03831511

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 35 Yes

CAS Number: 50679-08-8

Other Names:

(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol

.alpha.-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenyl-methyl)-1-piperidine butanol

1-(4-tert-Butylphenyl)-4-(4-(alpha-hydroxybenzhydryl)piperidino)-butan-1-ol

1-(4-tert-Butylphenyl)-4-(4-(alpha-hydroxybenzhydryl)piperidino)-butan-1-ol; 1-(p-tert-Butylphenyl)-4-(4'-(alpha-hydroxydiphenylmethyl)-1'-piperidyl)butanol; 1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-; Aldaban; All

1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol

1-(p-tert-Butylphenyl)-4-(4'-(alpha-hydroxydiphenylmethyl)-1'-piperidyl)butanol

1-Piperidinebutanol, .alpha.-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-

1-Piperidinebutanol, alpha-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-

1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol

1-[4-(tert-butyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidino}butan-1-ol

50679-08-8

50679-08-8; C07463; Terfenadine

50679-08-8; D00521; Seldane (TN); Terfenadine (JAN/USAN/INN)

50679-08-8; Prestwick_460; Terfenadine

AB00052367

AC-15791

AC1L1KA8

AC1Q1LZA

Aldaban

Aliud Brand of Terfenadine

Allerplus

alpha-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperdinebutanol

alpha-(4-(1,1-Dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol

alpha-(4-[1,1-Dimethylethyl]phenyl)-4-[hydroxydiphenylmethyl]-1-piperidinebutanol

alpha-(p-tert-Butylphenyl)-4-(hydroxydiphenylmethyl)-1-piperidinebutanol

alpha-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-1-piperidinebutanol

Balkis Saft Spezial

Bial Brand of Terfenadine

BIM-0051180.0001

BPBio1_000238

BRD-A06352418-001-03-6

BRN 5857899

BSPBio_000216

C07463

C32H41NO2

Cantabria Brand of Terfenadine

CHEBI:119569

CHEMBL17157

CID5405

ct Arzneimittel Brand of Terfenadine

ct-Arzneimittel Brand of Terfenadine

Cyater

D00521

D016593

DAP000102

DB00342

DivK1c_001011

Dolorgiet Brand of Terfenadine

EINECS 256-710-8

EU-0101213

Heumann Brand of Terfenadine

Hisfedin

HMS1568K18

HMS2089I14

HMS2093I11

HMS503K03

Hoechst Brand of Terfenadine

HSDB 6508

IDI1_001011

INN

INN)

JAN

KBio1_001011

L000888

LS-114369

MDL 9918

MDL-9918

Merck dura Brand of Terfenadine

MFCD00079622

MLS000028499

MLS001148415

MolPort-002-904-065

Mundipharma Brand of Terfenadine

N/A

NCGC00016064-04

NCGC00016064-08

NCGC00089746-02

NCGC00089746-03

NCGC00089746-04

NCI60_022784

NINDS_001011

NSC665802

Oprea1_343139

Prestwick0_000138

Prestwick1_000138

Prestwick2_000138

Prestwick3_000138

Prestwick_460

Rapidal

ratiopharm Brand of Terfenadine

RMI 9918

RMI-9918

RMI9918

Seldane

Seldane (TN)

Seldane-D

Sigma Tau Brand of Terfenadine

Sigma-Tau Brand of Terfenadine

SMR000058260

SPBio_002155

ST50307835

Stadapharm Brand of Terfenadine

T 9652

T9652_SIGMA

Teldane

Teldanex

Terdin

Terfénadine

Terfedura

Terfemundin

Terfen

Terfenadin

Terfenadin AL

Terfenadin Heumann

Terfenadin Stada

terfenadin von ct

Terfenadin-ratiopharm

Terfenadina

Terfenadina [INN-Spanish]

Terfenadine (BAN

Terfenadine (JAN/USAN/INN)

Terfenadine [USAN:BAN:INN:JAN]

Terfenadinum

Terfenadinum [INN-Latin]

Terfenidine

Terfex

Ternadin

Triludan

UNII-7BA5G9Y06Q

USAN

USP

USP)

Wolff Brand of Terfenadine

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) 6.17 14.46 -42.32 3 3 1 45 472.693 9

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.58e-04 g/l DrugBank-withdrawn
Therapy H1 antihistamine, nonsedating SMDC Iconix
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2900 0.22 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
CP2J2-1-E Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8100 0.20 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 94 0.28 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6700 0.21 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 563 0.25 Functional ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 2), Eukaryotic Eukaryotes 204 0.27 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.23 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 320 0.26 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.21 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4950 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 128.824955 0.28 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 295 0.26 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
CP2J2_HUMAN P51589 Cytochrome P450 2J2, Human 8100 0.20 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 128.824955 0.28 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 295 0.26 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 2900 0.22 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 204 0.27 Functional ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 563 0.25 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 3960 0.22 Functional ≤ 10μM
MDR1_HUMAN P08183 P-glycoprotein 1, Human 1100 0.24 Functional ≤ 10μM
MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.23 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.23 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 320 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport
Adrenoceptors
Aflatoxin activation and detoxification
Fatty acids
G alpha (12/13) signalling events
G alpha (q) signalling events
Histamine receptors
Muscarinic acetylcholine receptors
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Voltage gated Potassium channels
Xenobiotics

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