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BLU-451

CAT: 0013-GTR19236731-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19236731-01Size:1 g
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Description
BLU-451, also known as LNG-451, orally bioavailable, central nervous system (CNS) penetrating, mutant-selective covalent inhibitor of epidermal growth factor receptor (EGFR) exon 20 insertion (Ex20ins) activating mutations, with potential antineoplastic activity. Upon oral administration, EGFR Ex20ins inhibitor BLU-451 selectively targets, irreversibly binds to and inhibits the activity of EGFR Ex20ins and some other oncogenic point mutations. This prevents EGFR Ex20ins-mediated signaling. This may induce cell death and inhibit tumor growth in EGFR Ex20ins-overexpressing tumor cells. EGFR, a receptor tyrosine kinase mutated in many tumors, plays a key role in tumor cell proliferation and tumor vascularization. BLU-451 is able to penetrate the blood-brain-barrier (BBB) and may therefore exert its activity against EGFR Ex20ins-driven CNS primary tumors and CNS metastases. BLU-451 does not inhibit the activity of wild-type (WT) EGFR. EGFR Ex20ins are oncogenic driver mutations that constitutively upregulate kinase activity.
CAS Number
2769954-39-2
Purity
>98%
Smiles
C (NC1=CC=C (F) C (NC2C (C3=CC=C (C (F) (F) F) C=C3) =CN=C (NC3=CN (C) N=C3) N=2) =C1) (=O) C=C
Molecular Formula
C24H19F4N7O
Molecular Weight
497.44757771492
Notes
For research use only.

Chemical Information

Pebezertinib

Pebezertinib is a small molecule drug. The usage of the INN stem '-ertinib' in the name indicates that Pebezertinib is a epidermal growth factor receptor (EGFR) inhibitor. Pebezertinib is under investigation in clinical trial NCT05241873 ((Concerto) Study of BLU-451 in Advanced Cancers With EGFR Exon 20 Insertion Mutations). Pebezertinib has a monoisotopic molecular weight of 497.16 Da.

CAS Number2769954-39-2
PubChem CID163280903
IUPAC NameN-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC24H19F4N7O
Molecular Weight497.4
XLogP4.6
Topological Polar Surface Area96.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity748
SMILES
CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3=C(C=CC(=C3)NC(=O)C=C)F)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H19F4N7O/c1-3-21(36)31-16-8-9-19(25)20(10-16)33-22-18(14-4-6-15(7-5-14)24(26,27)28)12-29-23(34-22)32-17-11-30-35(2)13-17/h3-13H,1H2,2H3,(H,31,36)(H2,29,32,33,34)
InChIKey
XIMJCWSFLXXQMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pebezertinib
CAS: 2769954-39-2
CID: 163280903
Formula: C24H19F4N7O
MW: 497.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.4
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass497.15872090
Monoisotopic Mass497.15872090
Topological Polar Surface Area96.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity748
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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