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Vismodegib

CAT: 0804-HY-10440-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10440-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Vismodegib (GDC-0449) is an orally active hedgehog pathway inhibitor with an IC50 of 3 nM. Vismodegib also inhibits P-gp, ABCG2 with IC50 values of 3.0 μM and 1.4 μM, respectively[1][2].
CAS Number
879085-55-9
Product Name Alternative
GDC-0449
UNSPSC
12352005
Hazard Statement
H361
Target
Autophagy; Hedgehog
Type
Reference compound
Related Pathways
Autophagy; Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/Vismodegib.html
Purity
99.97
Solubility
DMSO : 50 mg/mL (ultrasonic) |Ethanol : 3.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=CC=C(C=C1Cl)S(=O)(C)=O)NC2=CC=C(C(C3=NC=CC=C3)=C2)Cl
Molecular Formula
C19H14Cl2N2O3S
Molecular Weight
421.30
Precautions
H361
References & Citations
2+
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched

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

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