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EGFR-IN-1 (TFA)

CAT: 0804-HY-19617B-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19617B-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EGFR-IN-1 TFA is an orally active and irreversible L858R/T790M mutant selective EGFR inhibitor. EGFR-IN-1 TFA potently inhibits Gefitinib-resistant EGFR L858R, T790M with 100-fold selectivity over wild-type EGFR. EGFR-IN-1 TFA displays strong antiproliferative activity against the H1975 cells and the first line mutant HCC827 cells. Antitumor activity[1].
CAS Number
2753348-63-7
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-1-tfa.html
Purity
99.38
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
COC(C=C(OCCN(C)C)C=C1)=C1NC2=NC=C3C(N(C4=CC=CC(NC(C=C)=O)=C4)C(C=C3C)=O)=N2.OC(C(F)(F)F)=O
Molecular Formula
C30H31F3N6O6
Molecular Weight
628.60
References & Citations
[1]Wurz RP, et al. Oxopyrido[2,3-d]pyrimidines as Covalent L858R/T790M Mutant Selective Epidermal Growth Factor Receptor (EGFR) Inhibitors. ACS Med Chem Lett. 2015 Jul 27;6 (9) :987-92.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EGFR/ErbB1/HER1

Chemical Information

Egfr-IN-1 (tfa)
CAS Number2753348-63-7
PubChem CID154573746
IUPAC NameN-[3-[2-[4-[2-(dimethylamino)ethoxy]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
Molecular FormulaC30H31F3N6O6
Molecular Weight628.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity950
SMILES
CC1=CC(=O)N(C2=NC(=NC=C12)NC3=C(C=C(C=C3)OCCN(C)C)OC)C4=CC=CC(=C4)NC(=O)C=C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C28H30N6O4.C2HF3O2/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4;3-2(4,5)1(6)7/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32);(H,6,7)
InChIKey
YXUXRIRLHPSVTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr-IN-1 (tfa)
CAS: 2753348-63-7
CID: 154573746
Formula: C30H31F3N6O6
MW: 628.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass628.22571722
Monoisotopic Mass628.22571722
Topological Polar Surface Area146 Ų
Heavy Atom Count45
Formal Charge0
Complexity950
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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