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4SC-202

CAT: 0013-GTR19153677-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153677-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4SC-202 is an orally bioavailable benzamide and inhibitor of human class I histone deacetylases (HDACs) isoenzymes 1, 2 and 3, with potential antineoplastic activity. HDAC inhibitor 4SC-202 selectively binds to and inhibits class I HDACs leading to an acc
CAS Number
1186222-89-8
Purity
>98%
Smiles
S (C1C ([H]) =C ([H]) C (C2C ([H]) =NN (C ([H]) ([H]) [H]) C=2[H]) =C ([H]) C=1[H]) (N1C ([H]) =C ([H]) C (/C (/[H]) =C (\[H]) /C (N ([H]) C2=C ([H]) C ([H]) =C ([H]) C ([H]) =C2N ([H]) [H]) =O) =C1[H]) (=O) =O
Molecular Formula
C23H21N5O3S
Molecular Weight
447.5095
Notes
For research use only.

Chemical Information

Domatinostat tosylate
CAS Number1186222-89-8
PubChem CID44217246
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide;4-methylbenzenesulfonic acid
Molecular FormulaC30H29N5O6S2
Molecular Weight619.7
Topological Polar Surface Area183
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity981
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.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.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-16H,24H2,1H3,(H,26,29);2-5H,1H3,(H,8,9,10)/b11-6+;
InChIKey
IAVXAZDVNICKFJ-ICSBZGNSSA-N
Chemical Structure
2D Structure
2D structure of Domatinostat tosylate
CAS: 1186222-89-8
CID: 44217246
Formula: C30H29N5O6S2
MW: 619.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass619.15592601
Monoisotopic Mass619.15592601
Topological Polar Surface Area183 Ų
Heavy Atom Count43
Formal Charge0
Complexity981
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
B4106-104SC-202
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