UCSF

ZINC00004351

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 Yes

Popular Name: Ketotifen fumarate Ketotifen fumarate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 34580-13-7 , 34580-14-8 , 34580-14-8, 34580-13-7 [k , 34580-14-8, 34580-13-7 [ketotifen] , [34580-14-8]

Other Names:

ifen(e)

10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-

10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (E)-2-butenedioate (1:1); 4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one fumarate (1:1); 4,9-Dihydro-4-(1-methylpiperid

10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-

10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1)

116655-74-4

34580-13-7

34580-13-7; Alaway (TN); D08105; Ketotifen (INN)

34580-14-8; D01332; Ketotifen fumarate (JP16/USAN); Zaditen (TN)

34580-14-8; Ketotifen fumarate; Prestwick_743

4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one

4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)-cyclohepta(1,2-b)thiophen-10-one

4-(1-Methyl-4-piperidylidene)-9-hydrobenzo[a]thiopheno[3,2-d][7]annulen-10-one

4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one

4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one

AB00053575

AC-15945

AC1L1GSZ

AKOS000541268

Alaway

Alaway (TN)

BAS 00444483

BIDD:GT0509

BPBio1_000575

BRD-K28936863-051-05-8

BRN 3983897

BSPBio_000521

BSPBio_002964

C19H19NOS

CAS-34580-14-8

CHEBI:112957

CHEMBL534

CID3827

CPD000058462; KETOTIFEN FUMARATE

CPD000058462; KETOTIFEN FUMARATE; SAM001246984

D08105

DAP000329

DB00920

DivK1c_000111

EINECS 252-099-7

FDA)

HC 20-511

HC-20511 fumarate

HC-20511; HC-20511 fumarate

HMS2090F16

HSDB 7283

IDI1_000111

INN); Ketotifen Fumarate (FDA

INN); Ketotifen Fumarate (JAN

JAN

KBio1_000111

KBio2_000906

KBio2_003474

KBio2_006042

KBio3_002184

KBioGR_001289

KBioSS_000906

Ketotifen

Ketotifen (BAN

Ketotifen (fumarate)

Ketotifen (INN)

Ketotifen fumarate (Zaditor)

Ketotifen fumarate salt

Ketotifen Fumarate;Ketotifene fumarate;Ketotifene [INN-French];Ketotifeno [INN-Spanish];Ketotifenum [INN-Latin]

Ketotifen fumerate

Ketotifen Maleate

Ketotifen [INN:BAN]

Ketotifene

Ketotifene fumarate

Ketotifene [INN-French]

Ketotifeno

Ketotifeno [INN-Spanish]

Ketotifenum

Ketotifenum [INN-Latin]

Ketotifin

Ketotiphen

Ketotiphene

L000753

LS-33820

MFCD00079394

MFCD00599548

MolPort-001-933-278

N/A

NCGC00015580-01

NCGC00015580-02

NCGC00015580-03

NCGC00015580-09

NCGC00022572-02

NCGC00022572-04

NCGC00022572-05

NINDS_000111

Oprea1_335550

Oprea1_553550

Prestwick0_000371

Prestwick1_000371

Prestwick2_000371

Prestwick3_000371

QA-4394

SPBio_001275

SPBio_002442

Spectrum2_001198

Spectrum3_001382

Spectrum4_000805

Spectrum5_001395

Spectrum_000426

STK048448

STOCK1S-14132

Tocris-0784

UNII-X49220T18G

USAN

USAN)

Zaditen

Zaditor

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) 3.48 11.21 -46.67 1 2 1 22 310.442 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.87e-03 g/l DrugBank-approved
Therapy antiasthmatic SMDC Iconix
Indications antiasthmatic, allergic conjunctivitis KeyOrganics Bioactives
Indications antiasthmatic, antihistamine KeyOrganics Bioactives
Target Histamine Receptor Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100029; 1 fumaric acid NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100029; SALT: 1 fumaric acid NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.50 Functional ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.48 Functional ≤ 10μM
5HT2C-1-E 5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.43 Functional ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.39 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6 0.52 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9100 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1 0.57 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1 0.57 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1.6 0.56 Functional ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.158489319 0.62 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 9100 0.32 Functional ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 15.8489319 0.50 Functional ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 31.6227766 0.48 Functional ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 199.526231 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors
Serotonin receptors

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