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EGFR/HER2-IN-5

CAT: 0804-HY-147994Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147994Size:1 Each
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Description
EGFR/HER2-IN-5 (compound 6h) is an orally active irreversible dual inhibitor. EGFR/HER2-IN-5 inhibits EGFR with an IC50 value of 1.01 nM and demonstrates potent EGFR kinase inhibitory activities on L858R and T790M mutations. EGFR/HER2-IN-5 has potent antitumor efficacy in vivo and can be used for lung cancer research[1].
CAS Number
1879071-97-2
UNSPSC
12352005
Target
EGFR
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/egfr-her2-in-5.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=CC2=C(NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3)N=CN=C2C=C1OCCOCC)/C=C/CN(C)C
Molecular Formula
C30H33ClN6O4
Molecular Weight
577.07
References & Citations
[1]Debasis Das, et.al. In vivo efficacy studies of novel quinazoline derivatives as irreversible dual EGFR/HER2 inhibitors, in lung cancer xenografts (NCI-H1975) mice models. Bioorg Chem. 2020 Jun;99:103790.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EGFR/ErbB1/HER1; ErbB2/HER2

Chemical Information

Egfr/her2-IN-5
CAS Number1879071-97-2
PubChem CID118900273
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-ethoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Molecular FormulaC30H33ClN6O4
Molecular Weight577.1
XLogP4.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count41
Formal Charge0
Complexity807
SMILES
CCOCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C30H33ClN6O4/c1-4-39-14-15-40-28-18-25-23(17-26(28)36-29(38)9-7-13-37(2)3)30(34-20-33-25)35-21-10-11-27(24(31)16-21)41-19-22-8-5-6-12-32-22/h5-12,16-18,20H,4,13-15,19H2,1-3H3,(H,36,38)(H,33,34,35)/b9-7+
InChIKey
XPZGTHUXSPUGHN-VQHVLOKHSA-N
Chemical Structure
2D Structure
2D structure of Egfr/her2-IN-5
CAS: 1879071-97-2
CID: 118900273
Formula: C30H33ClN6O4
MW: 577.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.1
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass576.2251812
Monoisotopic Mass576.2251812
Topological Polar Surface Area111 Ų
Heavy Atom Count41
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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