(+)-JQ1   Click here for help

GtoPdb Ligand ID: 7511

Compound class: Synthetic organic
Comment: JQ1 is a selective and potent inhibitor of BET family bromodomains [2]. This is a compound from the Structural Genomics Consortium's (SGC) Epigenetics Probes Collection.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 97.09
Molecular weight 456.14
XLogP 6.41
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(OC(C)(C)C)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
Isomeric SMILES O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
InChI Key DNVXATUJJDPFDM-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
CAS Registry No. 1268524-70-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1957266
GtoPdb PubChem SID 187051813
PubChem CID 46907787
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Search UniChem for chemicals with the same backbone DNVXATUJJDPFDM
SynPHARM 79900 (in complex with bromodomain containing 4)
Wikipedia JQ1

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Tocris
(+)-JQ1
Cat. No. 4499