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HDAC/PSMD14-IN-1

CAT: 0931-T207215-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T207215-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3062141-62-9
Target
Apoptosis, HDAC
Related Pathways
DNA Damage/DNA Repair, Apoptosis, Chromatin/Epigenetic
Bioactivity
HDAC/PSMD14-IN-1 is a derivative of gambogic acid. It serves as an orally active dual inhibitor targeting PSMD14 and HDAC1, with IC50 values of 238.7 nM and 141.2 nM, respectively. The compound exhibits significant cytotoxicity against ESCC cell lines (IC50: 30-250 nM) and effectively reverses epithelial-mesenchymal transition (EMT) . Additionally, HDAC/PSMD14-IN-1 can induce apoptosis. In KYSE30 cell xenograft models in mice, it displays antitumor activity. HDAC/PSMD14-IN-1 is useful for researching esophageal cancer treatment.
Smiles
O=C1C(NC(=O)CCCCCCC(=O)NC=2C=CC=CC2N)=C3SSC=C3N1C
Molecular Formula
C20H24N4O3S2
Molecular Weight
432.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-aminophenyl)-N'-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)octanediamide
CAS Number3062141-62-9
PubChem CID177822997
IUPAC NameN-(2-aminophenyl)-N'-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)octanediamide
Molecular FormulaC20H24N4O3S2
Molecular Weight432.6
XLogP1.3
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity723
SMILES
CN1C2=CSSC2=C(C1=O)NC(=O)CCCCCCC(=O)NC3=CC=CC=C3N
InChI
InChI=1S/C20H24N4O3S2/c1-24-15-12-28-29-19(15)18(20(24)27)23-17(26)11-5-3-2-4-10-16(25)22-14-9-7-6-8-13(14)21/h6-9,12H,2-5,10-11,21H2,1H3,(H,22,25)(H,23,26)
InChIKey
AVLLTHJDZCNVLE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-aminophenyl)-N'-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)octanediamide
CAS: 3062141-62-9
CID: 177822997
Formula: C20H24N4O3S2
MW: 432.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.6
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass432.12898299
Monoisotopic Mass432.12898299
Topological Polar Surface Area155 Ų
Heavy Atom Count29
Formal Charge0
Complexity723
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

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