Ligand id: 7511

Name: (+)-JQ1

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
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

Molecular properties generated using the CDK

1. Casey SC, Tong L, Li Y, Do R, Walz S, Fitzgerald KN, Gouw AM, Baylot V, GĆ¼tgemann I, Eilers M et al.. (2016)
MYC regulates the antitumor immune response through CD47 and PD-L1.
Science, 352 (6282): 227-31. [PMID:26966191]
2. Filippakopoulos P, Qi J, Picaud S, Shen Y, Smith WB, Fedorov O, Morse EM, Keates T, Hickman TT, Felletar I et al.. (2010)
Selective inhibition of BET bromodomains.
Nature, 468 (7327): 1067-73. [PMID:20871596]
3. Matzuk MM, McKeown MR, Filippakopoulos P, Li Q, Ma L, Agno JE, Lemieux ME, Picaud S, Yu RN, Qi J et al.. (2012)
Small-molecule inhibition of BRDT for male contraception.
Cell, 150 (4): 673-84. [PMID:22901802]