The Drug Ontology

Last uploaded: March 3, 2024
Preferred Name

Ketoconazole

Synonyms

1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

Definitions

A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively.

ID

http://purl.obolibrary.org/obo/CHEBI_48339

charge

0

database_cross_reference

LINCS:LSM-5148

DrugBank:DB01026

Beilstein:634785

definition

A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively.

formula

C26H28Cl2N4O4

has_exact_synonym

1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

has_obo_namespace

chebi_ontology

has_RxCUI

6135

id

CHEBI:48339

in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR

inchi

InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

inchikey

XMAYWYJOQHXEEK-UHFFFAOYSA-N

is_bearer_of

http://purl.obolibrary.org/obo/DRON_00698710

label

Ketoconazole

1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

mass

531.43048

monoisotopicmass

530.14876

notation

CHEBI:48339

prefLabel

Ketoconazole

smiles

CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1

subClassOf

http://purl.obolibrary.org/obo/CHEBI_46844

http://purl.obolibrary.org/obo/CHEBI_24780

http://purl.obolibrary.org/obo/CHEBI_39430

http://purl.obolibrary.org/obo/CHEBI_25698

http://purl.obolibrary.org/obo/CHEBI_46848

http://purl.obolibrary.org/obo/CHEBI_23697

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http://purl.obolibrary.org/obo/CHEBI_48339 PDRO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_48339 BERO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_48339 BIOMODELS SAME_URI
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http://purl.obolibrary.org/obo/CHEBI_48339 CHEBI SAME_URI
http://purl.obolibrary.org/obo/CHEBI_48339 NIFSTD SAME_URI
http://purl.obolibrary.org/obo/CHEBI_48339 PHIPO SAME_URI
http://purl.obolibrary.org/obo/CHEBI_48339 DIDEO SAME_URI
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http://purl.bioontology.org/ontology/MESH/D007654 MESH LOOM
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http://purl.bioontology.org/ontology/NDFRT/N0000147470 NDFRT LOOM
http://purl.bioontology.org/ontology/PDQ/CDR0000039488 PDQ LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/387216007 SNOMEDCT LOOM
https://go.drugbank.com/drugs/DB01026 MDM LOOM
http://purl.bioontology.org/ontology/ATC/H02CA03 ATC LOOM
http://www.co-ode.org/ontologies/galen#Ketoconazole GALEN LOOM
http://purl.bioontology.org/ontology/ATC/J02AB02 ATC LOOM
http://purl.obolibrary.org/obo/ARO_3007517 ARO LOOM
http://purl.bioontology.org/ontology/ATC/G01AF11 ATC LOOM
http://purl.bioontology.org/ontology/LNC/MTHU002299 LOINC LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D007654 RH-MESH LOOM
http://www.phoc.org.cn/pmo/class/PMO_00018270 PMAPP-PMO LOOM
http://purl.jp/bio/4/id/200906042931697847 IOBC LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0022625 OCHV LOOM
http://purl.bioontology.org/ontology/NDDF/002903 NDDF LOOM
http://purl.bioontology.org/ontology/ATC/D01AC08 ATC LOOM
http://purl.bioontology.org/ontology/RXNORM/6135 RXNORM LOOM
http://purl.bioontology.org/ontology/CSP/1549-4550 CRISP LOOM
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http://stirdf.jst.go.jp/id/200907037443118773 IOBC LOOM
http://purl.bioontology.org/ontology/SNMI/C-52B50 SNMI LOOM
http://purl.obolibrary.org/obo/OMIT_0008762 OMIT LOOM
http://purl.bioontology.org/ontology/LNC/LP15862-3 LOINC LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#7076 OCHV LOOM
http://purl.bioontology.org/ontology/RCD/x02Lx RCD LOOM
http://purl.obolibrary.org/obo/NCIT_C605 BERO LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.383.606.560 RH-MESH LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 FIDEO LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 HOIP LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 BERO LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 TXPO LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 FYPO LOOM
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http://purl.obolibrary.org/obo/CHEBI_47519 CHEBI LOOM
http://purl.obolibrary.org/obo/CHEBI_47519 PHIPO LOOM
http://purl.obolibrary.org/obo/CHEBI_48339 PDRO LOOM
http://purl.obolibrary.org/obo/CHEBI_48339 BIOMODELS LOOM
http://purl.obolibrary.org/obo/CHEBI_48339 DIDEO LOOM
http://purl.obolibrary.org/obo/dinto_DB01026 DINTO LOOM
http://purl.bioontology.org/ontology/VANDF/4019271 VANDF LOOM
http://www.bioassayontology.org/bao#BAO_0000796 BAO LOOM