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Plixorafenib (PLX8394)

CAT: 0957-S7965-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:0957-S7965-1gSize:1 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1393466-87-9
Target
Raf
Applications
MAPK
Smiles
C1CC1C2=NC=C (C=N2) C3=CC4=C (NC=C4C (=O) C5=C (C=CC (=C5F) NS (=O) (=O) N6CCC (C6) F) F) N=C3
Molecular Formula
C25H21F3N6O3S
Additionnal Information
Plixorafenib (PLX8394) is a next-generation, orally available, small-molecule BRAF inhibitor with IC50 values of 3.8 nM, 14 nM and 23 nM for BRAF (V600E), WT BRAF and CRAF respectively. It has potential antineoplastic activity.
Storage Conditions
3 years -20°C powder

Chemical Information

Plx8394

PLX8394 is under investigation in clinical trial NCT02428712 (A Study of PLX8394 as a Single Agent in Patients With Advanced Unresectable Solid Tumors).

CAS Number1393466-87-9
PubChem CID90116675
IUPAC Name(3R)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.5
XLogP2.8
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity976
SMILES
C1CN(C[C@@H]1F)S(=O)(=O)NC2=C(C(=C(C=C2)F)C(=O)C3=CNC4=C3C=C(C=N4)C5=CN=C(N=C5)C6CC6)F
InChI
InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)/t16-/m1/s1
InChIKey
YYACLQUDUDXAPA-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Plx8394
CAS: 1393466-87-9
CID: 90116675
Formula: C25H21F3N6O3S
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass542.13479421
Monoisotopic Mass542.13479421
Topological Polar Surface Area129 Ų
Heavy Atom Count38
Formal Charge0
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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