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MS417

CAT: 1568-C12817-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C12817-5mgSize:5 mg
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CAS Number
916489-36-6
Synonyms
GTPL7512
Target
Epigenetic Reader Domain
Applications
Epigenetics
Molecular Formula
C20H19ClN4O2S
Additionnal Information
MS417 is a selective BET-specific BRD4 inhibitor, binds to BRD4-BD1 and BRD4-BD2 with IC50s of 30, 46 nM and Kds of 36.1, 25.4 nM, respectively, with weak selectivity at CBP BRD (IC50, 32.7 μM) .

Chemical Information

MS417

MS-417 is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds. It is a methyl ester, a member of monochlorobenzenes and a thienotriazolodiazepine. It is an enantiomer of a MS-566.

CAS Number916489-36-6
PubChem CID59190723
IUPAC Namemethyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.9
XLogP3.9
Topological Polar Surface Area97.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity627
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
InChIKey
GGRCIHACOIMRKY-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of MS417
CAS: 916489-36-6
CID: 59190723
Formula: C20H19ClN4O2S
MW: 414.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.9
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass414.0917247
Monoisotopic Mass414.0917247
Topological Polar Surface Area97.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity627
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RLB48936-01MS417
A19433-500MS417 500mg
A19433-100MS417 100mg
A19433-5MS417 5mg
A19433-50MS417 50mg
A19433-25MS417 25mg
A19433-10MS417 10mg
A19433-2MS417 2mg
A19433-1MS417 1mg

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