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Trotabresib

CAT: 0931-T36395-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T36395-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1706738-98-8
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Purity
0.9986
Bioactivity
Trotabresib (CC-90010) is an orally active inhibitor of BET and can be used in studies about advanced solid tumors.
Smiles
Cn1cc(-c2cc(ccc2OCC2CC2)S(C)(=O)=O)c2ccccc2c1=O
Molecular Formula
C21H21NO4S
Molecular Weight
383.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Trotabresib

Trotabresib is an oral, potent, and reversible inhibitor of the epigenetic target bromodomain and extra-terminal (BET) proteins.

CAS Number1706738-98-8
PubChem CID118021883
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
Molecular FormulaC21H21NO4S
Molecular Weight383.5
XLogP2.6
Topological Polar Surface Area72.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity706
SMILES
CN1C=C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)S(=O)(=O)C)OCC4CC4
InChI
InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKey
UWZAJPITKGWMFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trotabresib
CAS: 1706738-98-8
CID: 118021883
Formula: C21H21NO4S
MW: 383.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.5
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass383.11912932
Monoisotopic Mass383.11912932
Topological Polar Surface Area72.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity706
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

Alternative Products

CatalogName
BUP02486-01Trotabresib
S3573-25mgTrotabresib (CC-90010)

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