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EGFR/CSC-IN-1

CAT: 0931-T73995-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73995-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2820447-02-5
Target
EGFR
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis, JAK/STAT signaling
Bioactivity
EGFR/CSC-IN-1 is a dual inhibitor of the epidermal growth factor receptor (EGFR [IC50 10.52 nM]) and cancer stem cells (CSC), potentially applicable in triple-negative breast cancer research.
Molecular Formula
C54H54Cl2FN7O7S2
Molecular Weight
1067.08
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Egfr/csc-IN-1
CAS Number2820447-02-5
PubChem CID162640905
IUPAC Name2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 4-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)amino]-4-oxobutanoate
Molecular FormulaC54H54Cl2FN7O7S2
Molecular Weight1067.1
XLogP9.2
Topological Polar Surface Area184
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count73
Formal Charge0
Complexity1860
SMILES
CS(=O)(=O)CCN(CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)C(=O)CCC(=O)OCCN6CCN(CC6)CCCN7C8=CC=CC=C8SC9=C7C=C(C=C9)Cl
InChI
InChI=1S/C54H54Cl2FN7O7S2/c1-73(67,68)29-27-63(52(65)18-19-53(66)69-28-26-62-24-22-61(23-25-62)20-5-21-64-46-8-2-3-9-50(46)72-51-17-11-39(55)32-47(51)64)34-42-13-16-48(71-42)38-10-14-45-43(31-38)54(59-36-58-45)60-41-12-15-49(44(56)33-41)70-35-37-6-4-7-40(57)30-37/h2-4,6-17,30-33,36H,5,18-29,34-35H2,1H3,(H,58,59,60)
InChIKey
OVNXJZUYPUTQOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr/csc-IN-1
CAS: 2820447-02-5
CID: 162640905
Formula: C54H54Cl2FN7O7S2
MW: 1067.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1067.1
XLogP39.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1065.2887230
Monoisotopic Mass1065.2887230
Topological Polar Surface Area184 Ų
Heavy Atom Count73
Formal Charge0
Complexity1860
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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