Products for Research Use Only

EGR-1-IN-3

CAT: 0013-GTR19250139-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250139-01Size:50 mg
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Description
EGR-1-IN-3 (Compound 36) is a small molecule inhibitor that blocks the DNA-binding activity of Early Growth Response 1 (EGR-1) . It suppresses TNFα-induced expression of pro-inflammatory mediators like TSLP and IL-6, making it a useful research tool for studying inflammatory diseases in both cellular and animal models.
CAS Number
1700655-93-1
Field of Research
Immunology & Inflammation
Smiles
S=C (NC1=CC=C (OC) C=C1OC) N2N=C (C=3C=CC=4C=CC=CC4C3O) CC2C=5C (OC) =CC (OC) =CC5OC
Molecular Formula
C31H31N3O6S
Molecular Weight
573.659
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Egr-1-IN-3
CAS Number1700655-93-1
PubChem CID172677416
IUPAC NameN-(2,4-dimethoxyphenyl)-5-(1-hydroxynaphthalen-2-yl)-3-(2,4,6-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
Molecular FormulaC31H31N3O6S
Molecular Weight573.7
XLogP5.4
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity895
SMILES
COC1=CC(=C(C=C1)NC(=S)N2C(CC(=N2)C3=C(C4=CC=CC=C4C=C3)O)C5=C(C=C(C=C5OC)OC)OC)OC
InChI
InChI=1S/C31H31N3O6S/c1-36-19-11-13-23(26(14-19)38-3)32-31(41)34-25(29-27(39-4)15-20(37-2)16-28(29)40-5)17-24(33-34)22-12-10-18-8-6-7-9-21(18)30(22)35/h6-16,25,35H,17H2,1-5H3,(H,32,41)
InChIKey
WPCATHUFBBXSLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egr-1-IN-3
CAS: 1700655-93-1
CID: 172677416
Formula: C31H31N3O6S
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight573.7
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass573.19335689
Monoisotopic Mass573.19335689
Topological Polar Surface Area126 Ų
Heavy Atom Count41
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes