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Chemical structure of (Z)-JQ1-TCO

GC73208

(Z)-JQ1-TCO

Also known as [(4Z)-cyclooct-4-en-1-yl] N-[3-[[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]propyl]carbamate

JQ1-TCO (JQ1-trans-cyclooctene) is a derivative of JQ1 , an inhibitor of BET

ChemicalCAS2087490-43-3MW609.18FormulaC31H37ClN6O3S
CAS number
2087490-43-3
Molecular weight
609.18
Formula
C31H37ClN6O3S
Solubility
DMSO ： 100 mg/mL (164·16 mM; Need ultrasonic and warming)
InChIKey
CYIPOINYTLBSLB-SBSQNJSVSA-N
Catalogue number
GC73208
Brand
GLPBIO
Computed properties PubChem CID 153429422 · XLogP 5.7 · TPSA 139 Ų · H-bond donors 2
XLogP
5.7
TPSA
139 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
9
Heavy atoms
42

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCNC(=O)OC4CCC/C=C\CC4)C5=CC=C(C=C5)Cl)C

Computed descriptors from PubChem (CID 153429422), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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