General Information of the Compound
| Compound ID |
CP0517818
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| Compound Name |
(4S)-3-[2-(2-adamantyl)ethyl]-4-benzyl-1-[4-[(5S)-2-propyl-4,5-dihydro-1H-imidazol-5-yl]butyl]imidazolidine-2-thione
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| Structure |
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| Formula |
C32H48N4S
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| Molecular Weight |
520.831
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| Canonical SMILES |
CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1
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| InChI |
InChI=1S/C32H48N4S/c1-2-8-31-33-21-28(34-31)11-6-7-13-35-22-29(20-23-9-4-3-5-10-23)36(32(35)37)14-12-30-26-16-24-15-25(18-26)19-27(30)17-24/h3-5,9-10,24-30H,2,6-8,11-22H2,1H3,(H,33,34)/t24?,25?,26?,27?,28-,29-,30?/m0/s1
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| InChIKey |
YWXKEURVSUMZSF-VTEGQJLWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02658, Nuclear receptor ROR-alpha
Protein ID: PT06515, Nuclear receptor ROR-beta
Protein ID: PT05439, Nuclear receptor ROR-gamma