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EIF4E-IN-1

CAT: 0804-HY-145240Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145240Size:1 Each
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Description
EIF4E-IN-1 is a potent inhibitor of eIF4E. eIF4E-IN-1 inhibits immunosuppression components such as immune checkpoint proteins PD-1, PD-L1, LAG3, TIM3, and/or IDO, in order to inhibit or release immune suppression in certain diseases, such as cancer and infectious disease (extracted from patent WO2021003194A1, compound Y) [1].
CAS Number
2573979-31-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Eukaryotic Initiation Factor (eIF)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
COVID-19-anti-virus
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/eif4e-in-1.html
Solubility
10 mM in DMSO
Smiles
N#CC1=C(N2CCN(CC2)C)C(C(F)(F)F)=CC3=C1C(N(CCOC4=CC=C(C=C4C5=C(SC=C6C(O)=O)C6=NC(C)=C5)Cl)C(C)=N3)=O
Molecular Formula
C33H28ClF3N6O4S
Molecular Weight
697.13
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362-P403+P233-P405-P501
References & Citations
[1]Kevin R, et al. Eif4e inhibitors for use as immune checkpoint modulators and related methods. Patent WO2021003194A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
EIF4

Chemical Information

eIF4E-IN-1
CAS Number2573979-31-2
PubChem CID155463658
IUPAC Name7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
Molecular FormulaC33H28ClF3N6O4S
Molecular Weight697.1
XLogP3
Topological Polar Surface Area151
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1290
SMILES
CC1=CC(=C2C(=N1)C(=CS2)C(=O)O)C3=C(C=CC(=C3)Cl)OCCN4C(=NC5=C(C4=O)C(=C(C(=C5)C(F)(F)F)N6CCN(CC6)C)C#N)C
InChI
InChI=1S/C33H28ClF3N6O4S/c1-17-12-21(30-28(39-17)23(16-48-30)32(45)46)20-13-19(34)4-5-26(20)47-11-10-43-18(2)40-25-14-24(33(35,36)37)29(22(15-38)27(25)31(43)44)42-8-6-41(3)7-9-42/h4-5,12-14,16H,6-11H2,1-3H3,(H,45,46)
InChIKey
DVOYANWINMPDSB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of eIF4E-IN-1
CAS: 2573979-31-2
CID: 155463658
Formula: C33H28ClF3N6O4S
MW: 697.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight697.1
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass696.1533367
Monoisotopic Mass696.1533367
Topological Polar Surface Area151 Ų
Heavy Atom Count48
Formal Charge0
Complexity1290
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