VISMODEGIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XJ01
UNII 25X868M3DS
EPA CompTox DTXSID40236689

Structure

InChI Key BPQMGSKTAYIVFO-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChI
InChI=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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14Cl2N2O3S
Molecular Weight 421.31
AlogP 4.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 76.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Frizzled family G protein-coupled receptor Smoothened receptor (frizzled family GPCR)
0-4.7 0.4-400 97.5 12.2-16.2 97-100
Unclassified protein
- 3-17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-3 0.4-86 97.5 12.2-16.2 97-100
Mus musculus
0-13 1.5-980 - - 0.9-108.02
Rattus norvegicus
- 4 - - -

Target Conservation

Protein: Smoothened homolog
Description: Smoothened homolog
Organism : Homo sapiens
Q99835 ENSG00000128602

Cross References

Resources Reference
ChEBI 66903
ChEMBL CHEMBL473417
DrugBank DB08828
DrugCentral 4227
FDA SRS 25X868M3DS
Guide to Pharmacology 6975
KEGG D09992
PDB VIS
PubChem 24776445
SureChEMBL SCHEMBL302587
ZINC ZINC000040899447
CONTENTS