General Information of the Compound
| Compound ID |
CP0546761
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| Compound Name |
(4S)-4-benzyl-1-[4-[(5S)-2-(cyclohexylmethyl)-4,5-dihydro-1H-imidazol-5-yl]butyl]-3-(2-phenylethyl)imidazolidine-2-thione
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| Structure |
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| Formula |
C32H44N4S
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| Molecular Weight |
516.799
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| Canonical SMILES |
S=C1N(CCCC[C@H]2CNC(CC3CCCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1
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| InChI |
InChI=1S/C32H44N4S/c37-32-35(20-11-10-18-29-24-33-31(34-29)23-28-16-8-3-9-17-28)25-30(22-27-14-6-2-7-15-27)36(32)21-19-26-12-4-1-5-13-26/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2,(H,33,34)/t29-,30-/m0/s1
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| InChIKey |
AQHCGEKXMXOGSR-KYJUHHDHSA-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