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HDAC1/6-IN-3

CAT: 0931-T211968-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211968-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3038691-85-6
Target
Apoptosis, Pyroptosis, HDAC
Related Pathways
DNA Damage/DNA Repair, Apoptosis, Immunology/Inflammation, Chromatin/Epigenetic
Bioactivity
HDAC1/6-IN-3 is an effective HDAC inhibitor with significant inhibitory effects on HDAC1 (IC50= 1.1 nM) and HDAC6 (IC50= 2.7 nM) . In HepG2 cells, it causes cell cycle arrest at the G0/G1 phase and induces apoptosis and pyroptosis. Furthermore, HDAC1/6-IN-3 demonstrates notable antitumor activity in HepG2 tumor xenograft models. This compound is applicable for cancer research, including studies on liver, lung, colon, and breast cancers.
Smiles
O=C(NO)CCCCCC(=O)N(C1=CC=C(OC)C=C1)CC=2N=C(SC2)C=3C=CC=CC3
Molecular Formula
C24H27N3O4S
Molecular Weight
453.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-hydroxy-N'-(4-methoxyphenyl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptanediamide
CAS Number3038691-85-6
PubChem CID178203391
IUPAC NameN-hydroxy-N'-(4-methoxyphenyl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptanediamide
Molecular FormulaC24H27N3O4S
Molecular Weight453.6
XLogP3.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity580
SMILES
COC1=CC=C(C=C1)N(CC2=CSC(=N2)C3=CC=CC=C3)C(=O)CCCCCC(=O)NO
InChI
InChI=1S/C24H27N3O4S/c1-31-21-14-12-20(13-15-21)27(23(29)11-7-3-6-10-22(28)26-30)16-19-17-32-24(25-19)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,17,30H,3,6-7,10-11,16H2,1H3,(H,26,28)
InChIKey
AJUUKIZUUCXJFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-hydroxy-N'-(4-methoxyphenyl)-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]heptanediamide
CAS: 3038691-85-6
CID: 178203391
Formula: C24H27N3O4S
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass453.17222752
Monoisotopic Mass453.17222752
Topological Polar Surface Area120 Ų
Heavy Atom Count32
Formal Charge0
Complexity580
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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