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Chemical structure of MS417 (GTPL7512)

GC31881

MS417 (GTPL7512)

Also known as 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

MS417 (GTPL7512) 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)

ChemicalCAS916489-36-6MW414.91FormulaC20H19ClN4O2S
CAS number
916489-36-6
Molecular weight
414.91
Formula
C20H19ClN4O2S
Solubility
Ethanol : 50 mg/mL (120·51 mM)
InChIKey
GGRCIHACOIMRKY-HNNXBMFYSA-N
Catalogue number
GC31881
Brand
GLPBIO
Computed properties PubChem CID 59190723 · XLogP 3.9 · TPSA 97.6 Ų · H-bond donors 0
XLogP
3.9
TPSA
97.6 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
28

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C

Computed descriptors from PubChem (CID 59190723), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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