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CAT: 1410-M13010-01Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M13010-01Size:1 Each
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Description
A potent, dual PDK1 and Aurora kinase A inhibitor with IC50 of 416 and 35 nM, respectively.
CAS Number
1919884-11-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
606.59
Molecular Formula
C33H24F2N6O4
Notes
Research use only, not for human use.
Receptor
Aurora Kinase

Chemical Information

PDK1/AurA-IN-1
CAS Number1919884-11-9
PubChem CID124126397
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide
Molecular FormulaC33H24F2N6O4
Molecular Weight606.6
XLogP3.9
Topological Polar Surface Area136
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count45
Formal Charge0
Complexity1250
SMILES
C1=CC=C(C=C1)[C@H](C(=O)NC2=CC\3=C(C=C2)NC(=O)/C3=C\C4=CN=CN4)NC(=O)C5=CC=CN(C5=O)CC6=CC(=C(C=C6)F)F
InChI
InChI=1S/C33H24F2N6O4/c34-26-10-8-19(13-27(26)35)17-41-12-4-7-23(33(41)45)30(42)40-29(20-5-2-1-3-6-20)32(44)38-21-9-11-28-24(14-21)25(31(43)39-28)15-22-16-36-18-37-22/h1-16,18,29H,17H2,(H,36,37)(H,38,44)(H,39,43)(H,40,42)/b25-15-/t29-/m1/s1
InChIKey
XCPMMIISBZJPHR-OXTLUBNBSA-N
Chemical Structure
2D Structure
2D structure of PDK1/AurA-IN-1
CAS: 1919884-11-9
CID: 124126397
Formula: C33H24F2N6O4
MW: 606.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.6
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass606.18270959
Monoisotopic Mass606.18270959
Topological Polar Surface Area136 Ų
Heavy Atom Count45
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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