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GST-FH.4

CAT: 0931-T88340-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88340-01Size:25 mg
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CAS Number
1358386-87-4
Target
GST
Related Pathways
Oxidation-Reduction
Bioactivity
GST-FH.4, a variant of the GST-FH compound complex, often yields frequent false positive hits (FH) in the interaction between glutathione S-transferase (GST) and glutathione (GSH) . It inhibits GST activity, demonstrating an IC 50 of 24.38 μM.
Smiles
N1=NN(C=2C=CC=CC2OC)C(=C1C3=NSC(=N3)NC4=CC=C(OC)C(OC)=C4)C
Molecular Formula
C20H20N6O3S
Molecular Weight
424.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gst-FH.4
CAS Number1358386-87-4
PubChem CID53137334
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
Molecular FormulaC20H20N6O3S
Molecular Weight424.5
XLogP4.1
Topological Polar Surface Area124
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity549
SMILES
CC1=C(N=NN1C2=CC=CC=C2OC)C3=NSC(=N3)NC4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C20H20N6O3S/c1-12-18(23-25-26(12)14-7-5-6-8-15(14)27-2)19-22-20(30-24-19)21-13-9-10-16(28-3)17(11-13)29-4/h5-11H,1-4H3,(H,21,22,24)
InChIKey
ZNBWMKXNYIXLSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gst-FH.4
CAS: 1358386-87-4
CID: 53137334
Formula: C20H20N6O3S
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass424.13175969
Monoisotopic Mass424.13175969
Topological Polar Surface Area124 Ų
Heavy Atom Count30
Formal Charge0
Complexity549
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