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MS417

CAT: 0926-RLB48936-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-RLB48936-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
916489-36-6
MDL Number
MFCD20526583
Smiles
CC1=C (SC2=C1C (=N[C@H] (C3=NN=C (N32) C) CC (=O) OC) C4=CC=C (C=C4) Cl) C
Molecular Formula
C20H19ClN4O2S
Molecular Weight
414.91 g/mol
Controlled
Yes

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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A19433-10MS417 10mg
A19433-2MS417 2mg

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