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DVD-445

CAT: 0013-GTR19229765-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229765-02Size:2 mg
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Description
DVD-445 is a covalent thioredoxin reductase 1 (TrxR1) inhibitor synthesized via an Ugi reaction, exhibiting potent activity with an IC50 of 0.60 μM. This peptidomimetic compound, featuring an electrophilic warhead, demonstrates anticancer potential in cellular assays and is a useful tool for investigating redox biology in cancer research.
CAS Number
2375846-41-4
Smiles
C (N (CCOC (/C=C/C (=O) C1=CC=C (F) C=C1) =O) C) (C (NC (C) (C) C) =O) C2=CC=C (F) C=C2
Molecular Formula
C25H28F2N2O4
Molecular Weight
458.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 139035059
CAS Number2375846-41-4
PubChem CID139035059
IUPAC Name2-[[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
Molecular FormulaC25H28F2N2O4
Molecular Weight458.5
XLogP4
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity691
SMILES
CC(C)(C)NC(=O)C(C1=CC=C(C=C1)F)N(C)CCOC(=O)/C=C/C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C25H28F2N2O4/c1-25(2,3)28-24(32)23(18-7-11-20(27)12-8-18)29(4)15-16-33-22(31)14-13-21(30)17-5-9-19(26)10-6-17/h5-14,23H,15-16H2,1-4H3,(H,28,32)/b14-13+
InChIKey
RJGWWNVHLMPYEN-BUHFOSPRSA-N
Chemical Structure
2D Structure
2D structure of CID 139035059
CAS: 2375846-41-4
CID: 139035059
Formula: C25H28F2N2O4
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass458.20171370
Monoisotopic Mass458.20171370
Topological Polar Surface Area75.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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