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PF-573228

CAT: 0127-BUP10667-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10667-06Size:500 mg
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CAS Number
869288-64-2
Synonyms
PF 573228
Purity
=95%
Smiles
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1

Chemical Information

PF-573228

PF-573228 is a quinolone that is 3,4-dihydroquinolin-2(1H)-one substituted by a [4-{[3-(methylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino group at position 6. It is a potent inhibitor of focal adhesion kinase (IC50 = 4 nM). It has a role as an antineoplastic agent, an angiogenesis inhibitor, an apoptosis inducer and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of benzenes, a quinolone, a sulfone, an organofluorine compound, an aminopyrimidine and a secondary amino compound.

CAS Number869288-64-2
PubChem CID11612883
IUPAC Name6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.5
XLogP3.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity822
SMILES
CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4
InChI
InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
InChIKey
HESLKTSGTIBHJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PF-573228
CAS: 869288-64-2
CID: 11612883
Formula: C22H20F3N5O3S
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass491.12389518
Monoisotopic Mass491.12389518
Topological Polar Surface Area121 Ų
Heavy Atom Count34
Formal Charge0
Complexity822
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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MBS385930-01PF 573228
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HY-10461R-01PF-573228 (Standard)

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