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Chemical structure of MS645

GC38474

MS645

Also known as 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]-N-[10-[[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]acetyl]amino]decyl]acetamide

MS645 is a bivalent BET bromodomains (BrD) inhibitor with a Ki of 18·4 nM for BRD4-BD1/BD2· MS645 spatially constrains bivalent inhibition of BRD4 BrDs resulting in a sustained repression of BRD4 transcriptional activity in solid-tumor cells

ChemicalCAS2250091-96-2MW938.04FormulaC48H54Cl2N10O2S2
CAS number
2250091-96-2
Molecular weight
938.04
Formula
C48H54Cl2N10O2S2
Solubility
DMSO： 200 mg/mL (213·21 mM)
InChIKey
VFGPQYYCEGAFLY-UWXQCODUSA-N
Catalogue number
GC38474
Brand
GLPBIO
Computed properties PubChem CID 137349088 · XLogP 10 · TPSA 201 Ų · H-bond donors 2
XLogP
10
TPSA
201 Ų
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
17
Heavy atoms
64

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCCCCCNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)C8=CC=C(C=C8)Cl)C

Computed descriptors from PubChem (CID 137349088), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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