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Pexidartinib hydrochloride

CAT: 0931-T62788-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T62788-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2040295-03-0
Target
Apoptosis, c-Fms, c-Kit
Related Pathways
Apoptosis, Tyrosine Kinase/Adaptors
Purity
0.9988
Bioactivity
Pexidartinib hydrochloride (PLX-3397 HCl) is a selective, orally active, ATP-competitive CSF1R/M-CSFR inhibitor and c-Kit inhibitor with IC50 values of 20 and 10 nM, respectively, capable of inducing cancer cell apoptosis.
Smiles
Cl.FC(F)(F)C1=NC=C(C=C1)CNC2=NC=C(C=C2)CC3=CNC=4N=CC(Cl)=CC43
Molecular Formula
C20H16Cl2F3N5
Molecular Weight
454.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pexidartinib Hydrochloride

Pexidartinib Hydrochloride is the hydrochloride salt form of pexidartinib, a small-molecule receptor tyrosine kinase (RTK) inhibitor of proto-oncogene receptor tyrosine kinase (KIT), colony-stimulating factor-1 receptor (CSF1R) and FMS-like tyrosine kinase 3 (FLT3), with antineoplastic activity. Upon oral administration, pexidartinib targets, binds to and inhibits phosphorylation of KIT, CSF1R and FLT3 harboring an internal tandem duplication (ITD) mutation. This results in the inhibition of tumor cell proliferation. FLT3, CSF1R and FLT3 are overexpressed or mutated in many cancer cell types and play major roles in tumor cell proliferation and metastasis.

CAS Number2040295-03-0
PubChem CID73053710
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;hydrochloride
Molecular FormulaC20H16Cl2F3N5
Molecular Weight454.3
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity537
SMILES
C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F.Cl
InChI
InChI=1S/C20H15ClF3N5.ClH/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24;/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29);1H
InChIKey
CJLUYLRKLUYCEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pexidartinib Hydrochloride
CAS: 2040295-03-0
CID: 73053710
Formula: C20H16Cl2F3N5
MW: 454.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass453.0734854
Monoisotopic Mass453.0734854
Topological Polar Surface Area66.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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