General Information of the Compound
| Compound ID |
CP0521097
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| Compound Name |
(4S)-4-benzyl-3-(2-phenylethyl)-1-[4-[(5S)-2-(2-phenylpropyl)-4,5-dihydro-1H-imidazol-5-yl]butyl]imidazolidine-2-thione
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| Structure |
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| Formula |
C34H42N4S
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| Molecular Weight |
538.805
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| Canonical SMILES |
CC(CC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1)c1ccccc1
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| InChI |
InChI=1S/C34H42N4S/c1-27(30-17-9-4-10-18-30)23-33-35-25-31(36-33)19-11-12-21-37-26-32(24-29-15-7-3-8-16-29)38(34(37)39)22-20-28-13-5-2-6-14-28/h2-10,13-18,27,31-32H,11-12,19-26H2,1H3,(H,35,36)/t27?,31-,32-/m0/s1
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| InChIKey |
QNKDXBRNEIOPHT-HUSUQQPPSA-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