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Domatinostat (4SC-202)

CAT: 0957-S7555-100mgSize: 100 mgDry Ice: YesHazardous: No
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CAT#:0957-S7555-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
910462-43-0
Target
HDAC
Applications
DNA Damage/DNA Repair
Smiles
CN1C=C (C=N1) C2=CC=C (C=C2) S (=O) (=O) N3C=CC (=C3) C=CC (=O) NC4=CC=CC=C4N
Molecular Formula
C23H21N5O3S
Additionnal Information
Domatinostat (4SC-202) is a selective class I HDAC inhibitor with IC50 of 1.20 μM, 1.12 μM, and 0.57 μM for HDAC1, HDAC2, and HDAC3, respectively. Also displays inhibitory activity against Lysine specific demethylase 1 (LSD1) . Phase 1.
Storage Conditions
2 years -80 in solvent

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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