MS-417

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Description

MS-417 (GTPL-7512) is a highly specific BET bromodomain inhibitor that binds to BRD4-BD1 and BRD4 BD2 with Kd of 36.1 uM and 25.4 uM respectively.

CAS Number

916489-36-6

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

414.908

Molecular Formula

C20H19ClN4O2S

Notes

Research use only, not for human use.

Receptor

Bromodomain

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 Number	916489-36-6
PubChem CID	59190723
IUPAC Name	methyl 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 Formula	C20H19ClN4O2S
Molecular Weight	414.9
XLogP	3.9
Topological Polar Surface Area	97.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	627

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

CAS: 916489-36-6

CID: 59190723

Formula: C20H19ClN4O2S

MW: 414.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	414.9
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	414.0917247
Monoisotopic Mass	414.0917247
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	627
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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MBS3606577-01	MS-417
GTR19224285-01	SLUPP-417
HY-153916-01	TCRS-417
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573024	Ms-PEG8-Ms
HY-42774-01	Ms-PEG4-MS
HY-140382-01	Ms-PEG2-MS
HY-138324	Ms-PEG6-MS
MD176176-3	MS-PEG3-MS
T16151-01	Ms-PEG7-Ms

MS-417

Chemical Information

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