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Vismodegib

CAT: 0931-T2590-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T2590-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
879085-55-9
Target
ABC Transporter, Autophagy, Hedgehog/Smoothened
Related Pathways
GPCR/G Protein, Membrane transporter/Ion channel, Stem Cells, Autophagy
Purity
0.9999
Bioactivity
Vismodegib (GDC-0449) is a hedgehog pathway inhibitor (IC50: 3 nM) . It also inhibits P-gp (IC50: 3.0 μM), ABCG2 (IC50: 1.4 μM) .
Smiles
ClC=1C(=CC(NC(=O)C2=C(Cl)C=C(S(C)(=O)=O)C=C2)=CC1)C3=CC=CC=N3
Molecular Formula
C19H14Cl2N2O3S
Molecular Weight
421.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Vismodegib

Vismodegib can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to state or federal government labeling requirements.

CAS Number879085-55-9
PubChem CID24776445
IUPAC Name2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.3
XLogP3.8
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity625
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl
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)
InChIKey
BPQMGSKTAYIVFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vismodegib
CAS: 879085-55-9
CID: 24776445
Formula: C19H14Cl2N2O3S
MW: 421.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.3
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass420.0102189
Monoisotopic Mass420.0102189
Topological Polar Surface Area84.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity625
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-10440-01Vismodegib
CS-T-101968Vismodegib-d7
CS-O-15648Vismodegib M3
HY-W705354-01Vismodegib-d4
HY-10440R-01Vismodegib (Standard)

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