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AZ13705339

CAT: 1410-M27853-01Size: 1 EachDry Ice: NoHazardous: No
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Description
AZ13705339 is a potent and selective PAK1 inhibitor with IC50 of 0.33 nM.
CAS Number
2016806-57-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
629.76
Molecular Formula
C33H36FN7O3S
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

2-(((2-((3-(Ethylsulfonyl)-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-fluoropyrimidin-4-yl)(5-(hydroxymethyl)-2-methylphenyl)amino)methyl)benzonitrile
CAS Number2016806-57-6
PubChem CID129909860
IUPAC Name2-[[N-[2-[3-ethylsulfonyl-4-(4-methylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-5-(hydroxymethyl)-2-methylanilino]methyl]benzonitrile
Molecular FormulaC33H36FN7O3S
Molecular Weight629.7
XLogP4.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1090
SMILES
CCS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)N(CC3=CC=CC=C3C#N)C4=C(C=CC(=C4)CO)C)F)N5CCN(CC5)C
InChI
InChI=1S/C33H36FN7O3S/c1-4-45(43,44)31-18-27(11-12-29(31)40-15-13-39(3)14-16-40)37-33-36-20-28(34)32(38-33)41(21-26-8-6-5-7-25(26)19-35)30-17-24(22-42)10-9-23(30)2/h5-12,17-18,20,42H,4,13-16,21-22H2,1-3H3,(H,36,37,38)
InChIKey
WPFLVPJXKWCRQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(((2-((3-(Ethylsulfonyl)-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-fluoropyrimidin-4-yl)(5-(hydroxymethyl)-2-methylphenyl)amino)methyl)benzonitrile
CAS: 2016806-57-6
CID: 129909860
Formula: C33H36FN7O3S
MW: 629.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.7
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass629.25843737
Monoisotopic Mass629.25843737
Topological Polar Surface Area134 Ų
Heavy Atom Count45
Formal Charge0
Complexity1090
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
BA4355-25AZ13705339
T72321-01AZ13705339 hemihydrate
HY-120940A-01AZ13705339 (hemihydrate)

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