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Defactinib hydrochloride 100mg

CAT: 0628-A22003-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A22003-100Size:100 mg
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CAS Number
1073160-26-5

Chemical Information

Defactinib hydrochloride

Defactinib Hydrochloride is the hydrochloride salt form of defactinib, an orally bioavailable, small-molecule focal adhesion kinase (FAK) inhibitor with potential antiangiogenic and antineoplastic activities. Defactinib inhibits FAK, which may prevent the integrin-mediated activation of several downstream signal transduction pathways, including those involving RAS/MEK/ERK and PI3K/Akt, thus inhibiting tumor cell migration, proliferation, survival, and tumor angiogenesis. The tyrosine kinase FAK, a signal transducer for integrins, is normally activated by binding to integrins in the extracellular matrix (ECM) but may be upregulated and constitutively activated in various tumor cell types.

CAS Number1073160-26-5
PubChem CID25117347
IUPAC NameN-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;hydrochloride
Molecular FormulaC20H22ClF3N8O3S
Molecular Weight547.0
Topological Polar Surface Area150
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity804
SMILES
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F.Cl
InChI
InChI=1S/C20H21F3N8O3S.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H
InChIKey
RCHQNUQAHJNRBY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Defactinib hydrochloride
CAS: 1073160-26-5
CID: 25117347
Formula: C20H22ClF3N8O3S
MW: 547.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass546.1176199
Monoisotopic Mass546.1176199
Topological Polar Surface Area150 Ų
Heavy Atom Count36
Formal Charge0
Complexity804
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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