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Domatinostat

CAT: 0013-GTR19171917-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171917-04Size:10 mg
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Description
Domatinostat (4SC202) is a selective class I HDAC inhibitor targeting HDAC1, HDAC2, and HDAC3, and also inhibits LSD1. It has been investigated in Phase 1 clinical trials for oncology research, with studies demonstrating its activity in both in vitro cellular assays and in vivo cancer models.
CAS Number
910462-43-0
Product Name Alternative
Domatinostat, 4SC202, 4SC-202, 4SC-202 (free base), 4SC 202, Apoptosis, inhibit, Histone deacetylases, Inhibitor, HDAC, HDAC3, HDAC5, HDAC2, HDAC1, HDAC11
Field of Research
Cell Biology, Epigenetics & Chromatin, Molecular Biology
Purity
98.56% (May vary between batches)
Solubility
DMSO:82 mg/mL (183.24 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (7.37 mM) ; Ethanol:< 1 mg/mL (insoluble or slightly soluble) ; H2O:< 1 mg/mL (insoluble or slightly soluble)
Smiles
Cn1cc (cn1) -c1ccc (cc1) S (=O) (=O) n1ccc (\C=C\C (=O) Nc2ccccc2N) c1
Molecular Formula
C23H21N5O3S
Molecular Weight
447.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Domatinostat

Domatinostat is an orally bioavailable benzamide and inhibitor of human class I histone deacetylases (HDACs) isoenzymes 1, 2 and 3, with potential antineoplastic activity. Domatinostat selectively binds to and inhibits class I HDACs leading to an accumulation of highly acetylated histones. This may result in an induction of chromatin remodeling, the selective transcription of tumor suppressor genes, and the tumor suppressor protein-mediated inhibition of tumor cell division and eventually the induction of tumor cell apoptosis. This may inhibit tumor cell proliferation in susceptible tumor cells. HDACs, upregulated in many tumor types, are a class of enzymes that deacetylate chromatin histone proteins.

CAS Number910462-43-0
PubChem CID15985904
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
Molecular FormulaC23H21N5O3S
Molecular Weight447.5
XLogP2.4
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity775
SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N
InChI
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
InChIKey
PRXXYMVLYKJITB-IZZDOVSWSA-N
Chemical Structure
2D Structure
2D structure of Domatinostat
CAS: 910462-43-0
CID: 15985904
Formula: C23H21N5O3S
MW: 447.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.5
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass447.13651072
Monoisotopic Mass447.13651072
Topological Polar Surface Area120 Ų
Heavy Atom Count32
Formal Charge0
Complexity775
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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