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EGFR-IN-21

CAT: 0804-HY-142678Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142678Size:1 Each
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Description
EGFR-IN-21 is a potent EGFR inhibtior with an IC50 of 0.38 nM. EGFR-IN-21 has antitumor activity[1].
CAS Number
2648206-31-7
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-in-21.html
Solubility
10 mM in DMSO
Smiles
O=P(C)(C)C1=C2C=CC=CC2=NC=C1NC3=NC(NC4=CC(C5=CN(C)N=C5)=C(N6CCC(CC6)N7CCN(CC7)C)C=C4OC)=NC=C3Br
Molecular Formula
C36H44BrN10O2P
Molecular Weight
759.68
References & Citations
[1]Lei Liu, et al. Polyaryl compounds as EGFR kinase inhibitors. WO2021104441.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EGFR/ErbB1/HER1

Chemical Information

Egfr-IN-21
CAS Number2648206-31-7
PubChem CID156431353
IUPAC Name5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
Molecular FormulaC36H44BrN10O2P
Molecular Weight759.7
XLogP4.9
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count50
Formal Charge0
Complexity1140
SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3C4=CN(N=C4)C)NC5=NC=C(C(=N5)NC6=C(C7=CC=CC=C7N=C6)P(=O)(C)C)Br)OC
InChI
InChI=1S/C36H44BrN10O2P/c1-44-14-16-46(17-15-44)25-10-12-47(13-11-25)32-19-33(49-3)30(18-27(32)24-20-40-45(2)23-24)42-36-39-21-28(37)35(43-36)41-31-22-38-29-9-7-6-8-26(29)34(31)50(4,5)48/h6-9,18-23,25H,10-17H2,1-5H3,(H2,39,41,42,43)
InChIKey
LSEIPGIXLLFPNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr-IN-21
CAS: 2648206-31-7
CID: 156431353
Formula: C36H44BrN10O2P
MW: 759.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight759.7
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass758.25697
Monoisotopic Mass758.25697
Topological Polar Surface Area117 Ų
Heavy Atom Count50
Formal Charge0
Complexity1140
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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