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EGFR/HER2-IN-9

CAT: 0013-GTR19212902-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212902-01Size:25 mg
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Description
EGFR/HER2-IN-9 is a potent dual inhibitor of EGFR (IC50 = 3.2 nM) and HER2 (IC50 = 14 nM), which also effectively targets the EGFR T790M resistance mutation (IC50 = 8.3 nM) . This compound is a valuable research tool for investigating oncogenic signaling in vitro and has shown antitumor efficacy in preclinical cancer models, including non-small cell lung cancer.
CAS Number
1637253-79-2
Field of Research
Cardiovascular Research, Cell Biology, Signal Transduction
Smiles
N (C=1C2=C (C=C (OC) C (NC (/C=C/CN3C[C@@]4 ([C@] (C3) (OCCO4) [H]) [H]) =O) =C2) N=CN1) C5=CC (Cl) =C (F) C=C5
Molecular Formula
C25H25ClFN5O4
Molecular Weight
513.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Egfr/her2-IN-9
CAS Number1637253-79-2
PubChem CID117685125
IUPAC Name(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.9
XLogP3
Topological Polar Surface Area97.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity767
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4C[C@@H]5[C@H](C4)OCCO5
InChI
InChI=1S/C25H25ClFN5O4/c1-34-21-11-19-16(25(29-14-28-19)30-15-4-5-18(27)17(26)9-15)10-20(21)31-24(33)3-2-6-32-12-22-23(13-32)36-8-7-35-22/h2-5,9-11,14,22-23H,6-8,12-13H2,1H3,(H,31,33)(H,28,29,30)/b3-2+/t22-,23+
InChIKey
REGOTSLWVKSZRG-GYQWKJCYSA-N
Chemical Structure
2D Structure
2D structure of Egfr/her2-IN-9
CAS: 1637253-79-2
CID: 117685125
Formula: C25H25ClFN5O4
MW: 513.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.9
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass513.1579102
Monoisotopic Mass513.1579102
Topological Polar Surface Area97.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity767
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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