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FAK-IN-1

CAT: 0804-HY-145108Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145108Size:1 Each
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Description
FAK-IN-1 is a FAK inhibitor with anticancer activities (WO2020231726 (Example 27) ) [1].
CAS Number
2553215-22-6
UNSPSC
12352005
Target
FAK
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/fak-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(C(F)(F)F)O.O=C1C2=C(N(C)C3=NC(NC4=C(OC)C=C(CCN(C5)C)C5=C4)=NC=C3N1C)SC(C)=N2
Molecular Formula
C24H26F3N7O4S
Molecular Weight
565.57
References & Citations
[1]Nathanael Gray, et al. Small-molecule focal adhesion kinase (fak) inhibitors. WO2020231726A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Fak-IN-1
CAS Number2553215-22-6
PubChem CID162641688
IUPAC Name13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,2,2-trifluoroacetic acid
Molecular FormulaC24H26F3N7O4S
Molecular Weight565.6
Topological Polar Surface Area152
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count3
Heavy Atom Count39
Formal Charge0
Complexity785
SMILES
CC1=NC2=C(S1)N(C3=NC(=NC=C3N(C2=O)C)NC4=C(C=C5CCN(CC5=C4)C)OC)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H25N7O2S.C2HF3O2/c1-12-24-18-20(30)28(3)16-10-23-22(26-19(16)29(4)21(18)32-12)25-15-8-14-11-27(2)7-6-13(14)9-17(15)31-5;3-2(4,5)1(6)7/h8-10H,6-7,11H2,1-5H3,(H,23,25,26);(H,6,7)
InChIKey
MQZJYGIRNMANHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fak-IN-1
CAS: 2553215-22-6
CID: 162641688
Formula: C24H26F3N7O4S
MW: 565.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight565.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count3
Exact Mass565.17190800
Monoisotopic Mass565.17190800
Topological Polar Surface Area152 Ų
Heavy Atom Count39
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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sc-271126 FITCFAK (D-1) FITC

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