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EGFR-IN-125

CAT: 0931-T204450-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204450-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2472802-77-8
Target
EGFR
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis, JAK/STAT signaling
Bioactivity
EGFR-IN-125 (example 37) is a potent EGFR inhibitor with IC50 values of <0.3 nM for EGFR (d746-750/T790M/C797S), 0.52 nM for EGFR (L858R/T790M/C797S), 0.5 nM for EGFR (d746-750/C797S), 0.69 nM for EGFR (L858R/C797S), and 0.92 nM for EGFR (wild type) .
Smiles
O=C(NC12CCC(N3C(C#C)=C(C=4C=NC=5C=CC=CC5C4)C=6C(=NC=NC63)N)(CC1)C2)C7=NC=C(N=C7)C
Molecular Formula
C30H26N8O
Molecular Weight
514.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Emupertinib
CAS Number2472802-77-8
PubChem CID154680842
IUPAC NameN-[4-(4-amino-6-ethynyl-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-1-bicyclo[2.2.1]heptanyl]-5-methylpyrazine-2-carboxamide
Molecular FormulaC30H26N8O
Molecular Weight514.6
XLogP3
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity987
SMILES
CC1=CN=C(C=N1)C(=O)NC23CCC(C2)(CC3)N4C(=C(C5=C(N=CN=C54)N)C6=CC7=CC=CC=C7N=C6)C#C
InChI
InChI=1S/C30H26N8O/c1-3-23-24(20-12-19-6-4-5-7-21(19)34-14-20)25-26(31)35-17-36-27(25)38(23)30-10-8-29(16-30,9-11-30)37-28(39)22-15-32-18(2)13-33-22/h1,4-7,12-15,17H,8-11,16H2,2H3,(H,37,39)(H2,31,35,36)
InChIKey
NKRUHCMBVJSNAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Emupertinib
CAS: 2472802-77-8
CID: 154680842
Formula: C30H26N8O
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass514.22295748
Monoisotopic Mass514.22295748
Topological Polar Surface Area125 Ų
Heavy Atom Count39
Formal Charge0
Complexity987
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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Alternative Products

CatalogName
GTR19250219-01EGFR-IN-125
226857CA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) discontinued
226857-HRPCA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (HRP) discontinued
226857-FITCCA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (FITC) discontinued
226857-BiotinCA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (Biotin) discontinued
226857-PECA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (PE) discontinued
226857-APCCA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (APC) discontinued
226857-APCA 125 (Cancer Antigen 125, Carbohydrate Antigen 125, CA-125) (AP) discontinued
553388Cancer Antigen 125 (CA-125)
367315CA 125 (MUC16, Cancer Antigen 125, Carbohydrate Antigen 125)

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