FAK-IN-9

CAT: 0931-T74802-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T74802-01Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2911655-93-9

Target

FAK, Others

Related Pathways

Cytoskeletal Signaling, Angiogenesis, Others, Tyrosine Kinase/Adaptors

Bioactivity

FAK-IN-9 (Compound 8f) is a potent, orally active FAK inhibitor with an IC50 value of 27.44 nM, effectively inducing apoptosis in triple-negative breast cancer (TNBC) cells [1].

Smiles

S(=O)(=O)(C=1C(OCCCCCCCCOC(CC2=CC=C(NC=3N=C(NC4=C(C(NC)=O)C=CC=C4)C(Cl)=CN3)C=C2)=O)=NON1=O)C5=CC=CC=C5

Molecular Formula

C36H38ClN7O8S

Molecular Weight

764.25

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Fak-IN-9

CAS Number	2911655-93-9
PubChem CID	168355641
IUPAC Name	8-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]octyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
Molecular Formula	C36H38ClN7O8S
Molecular Weight	764.2
XLogP	7.9
Topological Polar Surface Area	208
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	20
Heavy Atom Count	53
Formal Charge	0
Complexity	1220

SMILES

CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)CC(=O)OCCCCCCCCOC4=NO[N+](=C4S(=O)(=O)C5=CC=CC=C5)[O-]

InChI

InChI=1S/C36H38ClN7O8S/c1-38-33(46)28-15-9-10-16-30(28)41-32-29(37)24-39-36(42-32)40-26-19-17-25(18-20-26)23-31(45)50-21-11-4-2-3-5-12-22-51-34-35(44(47)52-43-34)53(48,49)27-13-7-6-8-14-27/h6-10,13-20,24H,2-5,11-12,21-23H2,1H3,(H,38,46)(H2,39,40,41,42)

InChIKey

IJLTUCWWRYYFBU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2911655-93-9

CID: 168355641

Formula: C36H38ClN7O8S

MW: 764.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	764.2
XLogP3	7.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	20
Exact Mass	763.2191101
Monoisotopic Mass	763.2191101
Topological Polar Surface Area	208 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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