Vismodegib (CED0004323)

Record Information
Version1.0
Creation Date2026-04-05 13:35:28 UTC
Update Date2026-08-20 01:52:24 UTC
Accession NumberCHEM102926
Identification
Common NameVismodegib
ClassSmall Molecule
Description
Vismodegib is an organic compound with the formula C19H14Cl2N2O3S and an average molecular weight of 421.29 g/mol. Vismodegib belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This compound acts as an inhibitor and antagonist of the protein smoothened (SMO). It is found in or released from three recorded sources, including antineoplastic agents used in healthcare, pharmaceuticals, and veterinary products, as well as electrical and electronic equipment such as antennas and electric hearing aids. The recorded route of exposure for vismodegib is oral.
Contaminant Type
  • Human Neurotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H14Cl2N2O3S
Average Molecular Mass421.290 g/mol
Monoisotopic Mass420.010 g/mol
CAS Registry Number879085-55-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC(=C(Cl)C=C1)C1=CC=CC=N1
InChI IdentifierInChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
InChI KeyBPQMGSKTAYIVFO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0gdr-4951100000-0071865ba804a5101fbfNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0212900000-190a5fdca2d781122e92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000900000-f9e751cccc530a0515a5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0002900000-755a8d6f1218b3807a00Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uec-5964100000-0ff4b3037b11c3a0931eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0000900000-5a5cc27e568fa409d70aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0121900000-5096c79c2bbcc9c104e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-5892000000-f615821e2284fc031649Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
9003.0Log mg/kg[5100:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
358Antineoplastic agentsHealthcare, pharmaceuticals & veterinary productsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
Pathways
2 pathways
Vismodegib Drug Metabolism
Vismodegib Drug Metabolism
Vismodegib Drug Metabolism Action Pathway
Vismodegib Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureProbable G-protein coupled receptor 27Q9NS67HumansPredicted (SEA)0.700643
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)17.6718
Click to view 3D structureSonic hedgehog proteinQ62226Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureProtein smoothenedP56726Mus musculusPredicted (SEA)0.700643
Protein smoothened structureClick to view 3D structureProtein smoothenedQ99835HumansPredicted (SEA)0.934191
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)7.31783
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)3.34752
Phosphatidylcholine transfer protein structureClick to view 3D structurePhosphatidylcholine transfer proteinQ9UKL6HumansPredicted (SEA)2.80257
Albumin structureClick to view 3D structureAlbuminP02768HumansPredicted (SEA)18.3724
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)351.567
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)4.04816
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)21.5642
Click to view 3D structureMetabotropic glutamate receptor 1P23385Rattus norvegicusPredicted (SEA)6.61718
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)32.9302
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)80.8853
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)322.841
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)316.068
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)11.8331
Non-receptor tyrosine-protein kinase TYK2 structureClick to view 3D structureNon-receptor tyrosine-protein kinase TYK2P29597HumansPredicted (SEA)498.858
Tyrosine-protein kinase JAK1 structureClick to view 3D structureTyrosine-protein kinase JAK1P23458HumansPredicted (SEA)341.914
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)910.602
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)113.193
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)482.665
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)22.0313
Click to view 3D structureMetabotropic glutamate receptor 5P31424Rattus norvegicusPredicted (SEA)26.7023
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available