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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 04:06:43 UTC
Update Date2021-09-26 23:00:35 UTC
HMDB IDHMDB0249596
Secondary Accession NumbersNone
Metabolite Identification
Common NameCapravirine
DescriptionCapravirine belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Based on a literature review very few articles have been published on Capravirine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Capravirine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Capravirine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
S-1153CAPRAVIRINEChEMBL
5-(3,5-Dichlorophenyl)thio-4-isopropyl-1-(pyridin-4-yl-methyl)-1H-imidazol-2-yl-methyl carbamic acidGenerator
1H-Imidazole-2-methanol, 5-((3,5-dichlorophenyl)thio)-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, carbamate (ester)MeSH
({5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-imidazol-2-yl}methoxy)carboximidateGenerator
({5-[(3,5-dichlorophenyl)sulphanyl]-4-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-imidazol-2-yl}methoxy)carboximidateGenerator
({5-[(3,5-dichlorophenyl)sulphanyl]-4-(propan-2-yl)-1-[(pyridin-4-yl)methyl]-1H-imidazol-2-yl}methoxy)carboximidic acidGenerator
Chemical FormulaC20H20Cl2N4O2S
Average Molecular Weight451.369
Monoisotopic Molecular Weight450.068402008
IUPAC Name{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
Traditional Namecapravirine
CAS Registry NumberNot Available
SMILES
CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1
InChI Identifier
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChI KeyYQXCVAGCMNFUMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassAryl thioethers
Direct ParentDiarylthioethers
Alternative Parents
Substituents
  • Diarylthioether
  • 1,2,4,5-tetrasubstituted imidazole
  • 1,3-dichlorobenzene
  • Thiophenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyridine
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azole
  • Carbamic acid ester
  • Imidazole
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Organochloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08502
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1717
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCapravirine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]