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EGFR/HER2-IN-11

CAT: 0931-T86352-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T86352-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346176-20-2
Target
EGFR
Related Pathways
Angiogenesis, Tyrosine Kinase/Adaptors, JAK/STAT signaling
Bioactivity
EGFR/HER2-IN-11 (compound 20), an orally active dual inhibitor targeting human epidermal growth factor receptor 2 (HER2) and epidermal growth factor receptor (EGFR), demonstrates IC50 values of 7.7 nM and 22 nM, respectively. This compound shows strong antitumor efficacy, specifically inhibiting the proliferation of BT-474 cancer cells with a GI50 of 601 nM [1].
Smiles
N(C1=C2C(C=CN2CCNCCO)=NC=N1)C3=CC(Cl)=C(OC4=CC(C(F)(F)F)=CC=C4)C=C3
Molecular Formula
C23H21ClF3N5O2
Molecular Weight
491.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Egfr/her2-IN-11
CAS Number1346176-20-2
PubChem CID56850930
IUPAC Name2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]ethanol
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.9
XLogP4.1
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity634
SMILES
C1=CC(=CC(=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3N(C=C4)CCNCCO)Cl)C(F)(F)F
InChI
InChI=1S/C23H21ClF3N5O2/c24-18-13-16(4-5-20(18)34-17-3-1-2-15(12-17)23(25,26)27)31-22-21-19(29-14-30-22)6-9-32(21)10-7-28-8-11-33/h1-6,9,12-14,28,33H,7-8,10-11H2,(H,29,30,31)
InChIKey
ABLXXKUDDSMAHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr/her2-IN-11
CAS: 1346176-20-2
CID: 56850930
Formula: C23H21ClF3N5O2
MW: 491.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.9
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass491.1335871
Monoisotopic Mass491.1335871
Topological Polar Surface Area84.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity634
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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