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Vemurafenib (PLX4032, RG7204)

CAT: 0607-A3004-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0607-A3004-200Size:200 mg
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Description
BRAF kinase inhibitor
CAS Number
918504-65-1
Product Name Alternative
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
Sequence
Vemurafenib, Zelboraf, PLX-4032, RG7204, RO5185426
Field of Research
MAPK Signaling MEK1 2 MAPK Signaling Raf
Purity
0.9848
Form
A solid
Solubility
≥24.5 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
Smiles
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F
Molecular Formula
C23H18ClF2N3O3S
Molecular Weight
489.93
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Vemurafenib

Vemurafenib is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a sulfonamide, a difluorobenzene, a pyrrolopyridine, an aromatic ketone and a member of monochlorobenzenes.

CAS Number918504-65-1
PubChem CID42611257
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
Molecular FormulaC23H18ClF2N3O3S
Molecular Weight489.9
XLogP5
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity790
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
InChI
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
InChIKey
GPXBXXGIAQBQNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vemurafenib
CAS: 918504-65-1
CID: 42611257
Formula: C23H18ClF2N3O3S
MW: 489.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.9
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass489.0725466
Monoisotopic Mass489.0725466
Topological Polar Surface Area100 Ų
Heavy Atom Count33
Formal Charge0
Complexity790
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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