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FAK-IN-2

CAT: 0804-HY-144448-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144448-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
FAK-IN-2 is a potent and orally active focal adhesion kinase (FAK) inhibitor, with anticancer activity (FAK IC50= 35 nM) . FAK-IN-2 covalently inhibits the autophosphorylation of FAK in a dose-dependent manner, and inhibits the clone formation and migration of tumor cells, inducing apoptosis[1].
CAS Number
2872588-02-6
UNSPSC
12352005
Target
Apoptosis; FAK
Type
Reference compound
Related Pathways
Apoptosis; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/fak-in-2.html
Purity
98.27
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C=CC(N[C@@H](C(N1CCN(CC1)C2=CC=C(C=C2)NC3=NC(NC4=C(C=CC=C4)C(NC)=O)=C(C=N3)Cl)=O)C)=O
Molecular Formula
C28H31ClN8O3
Molecular Weight
563.05
References & Citations
[1]Chen T, et al. Design, synthesis, and biological evaluation of novel covalent inhibitors targeting focal adhesion kinase. Bioorg Med Chem Lett. 2021;54:128433.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Fak-IN-2
CAS Number2872588-02-6
PubChem CID163322241
IUPAC Name2-[[5-chloro-2-[4-[4-[(2R)-2-(prop-2-enoylamino)propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
Molecular FormulaC28H31ClN8O3
Molecular Weight563.0
XLogP4.1
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity878
SMILES
C[C@H](C(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4C(=O)NC)Cl)NC(=O)C=C
InChI
InChI=1S/C28H31ClN8O3/c1-4-24(38)32-18(2)27(40)37-15-13-36(14-16-37)20-11-9-19(10-12-20)33-28-31-17-22(29)25(35-28)34-23-8-6-5-7-21(23)26(39)30-3/h4-12,17-18H,1,13-16H2,2-3H3,(H,30,39)(H,32,38)(H2,31,33,34,35)/t18-/m1/s1
InChIKey
SQMGCXJZSMCVHC-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Fak-IN-2
CAS: 2872588-02-6
CID: 163322241
Formula: C28H31ClN8O3
MW: 563.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.0
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass562.2207646
Monoisotopic Mass562.2207646
Topological Polar Surface Area132 Ų
Heavy Atom Count40
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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