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Chemical structure of (-)-JQ1

GC13822

(-)-JQ1

Also known as tert-butyl 2-[(9R)-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

A selective inhibitor of BET bromodomains

ChemicalCAS1268524-71-5MW456.99FormulaC23H25ClN4O2S
CAS number
1268524-71-5
Molecular weight
456.99
Formula
C23H25ClN4O2S
Solubility
≥ 22·8mg/mL in DMSO, ≥ 46·9 mg/mL in EtOH with ultrasonic
InChIKey
DNVXATUJJDPFDM-QGZVFWFLSA-N
Catalogue number
GC13822
Brand
GLPBIO
Computed properties PubChem CID 49871818 · XLogP 4.9 · TPSA 97.6 Ų · H-bond donors 0
XLogP
4.9
TPSA
97.6 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
31

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

Computed descriptors from PubChem (CID 49871818), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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