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Brigatinib

CAT: 0957-S8229-02Size: 25 mgDry Ice: YesHazardous: No
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CAT#:0957-S8229-02Size:25 mg
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Description
Brigatinib is a potent and selective ALK (IC50, 0.6 nM) and ROS1 (IC50, 0.9 nM) inhibitor. It also inhibits IGF-1R, FLT3, and mutant variants of FLT3 (D835Y) and EGFR with lower potentcy.
CAS Number
1197953-54-0
Synonyms
AP26113
Target
ALK
Activity
Protein Tyrosine Kinase
Molecular Formula
C29H39ClN7O2P
Storage Conditions
2 years -80 in solvent

Chemical Information

Brigatinib

Brigatinib is an organic molecular entity. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor.

CAS Number1197953-54-0
PubChem CID68165256
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
Molecular FormulaC29H39ClN7O2P
Molecular Weight584.1
XLogP4.6
Topological Polar Surface Area85.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity835
SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
InChI
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKey
AILRADAXUVEEIR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brigatinib
CAS: 1197953-54-0
CID: 68165256
Formula: C29H39ClN7O2P
MW: 584.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.1
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass583.2591382
Monoisotopic Mass583.2591382
Topological Polar Surface Area85.9 Ų
Heavy Atom Count40
Formal Charge0
Complexity835
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

Alternative Products

CatalogName
FC76643-01Brigatinib
GTR19263255-01Brigatinib A

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