vismodegib

Ligand id: 6975

Name: vismodegib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 84.51
Molecular weight 420.01
XLogP 4.45
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2012), EMA (2013))
IUPAC Name
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
International Nonproprietary Names
INN number INN
9311 vismodegib
Synonyms
Erivedge® | GDC-0449 | HhAntag691
Database Links
CAS Registry No. 879085-55-9
ChEMBL Ligand CHEMBL473417
DrugBank Ligand DB08828
PubChem CID 24776445
RCSB PDB Ligand VIS
Search Google for chemical match using the InChIKey BPQMGSKTAYIVFO-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey BPQMGSKTAYIVFO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BPQMGSKTAYIVFO
Wikipedia Vismodegib
Comments
Vismodegib inhibits smoothened homolog (SMO), a constituent of the Hedgehog signalling pathway which is essential for proper embryonic development. This pathway is also involved in the maintenance and regeneration of adult tissues by regulating adult stem cells and has been implicated in the development of some cancers.