General Information of the Compound
| Compound ID |
CP0477696
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| Compound Name |
(4S)-4-benzyl-1-[4-[(5S)-2-[(3-methoxyphenyl)methyl]-4,5-dihydro-1H-imidazol-5-yl]butyl]-3-(2-phenylethyl)imidazolidine-2-thione
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| Structure |
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| Formula |
C33H40N4OS
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| Molecular Weight |
540.777
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| Canonical SMILES |
COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
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| InChI |
InChI=1S/C33H40N4OS/c1-38-31-17-10-15-28(22-31)23-32-34-24-29(35-32)16-8-9-19-36-25-30(21-27-13-6-3-7-14-27)37(33(36)39)20-18-26-11-4-2-5-12-26/h2-7,10-15,17,22,29-30H,8-9,16,18-21,23-25H2,1H3,(H,34,35)/t29-,30-/m0/s1
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| InChIKey |
JKGHACQJEXDNDH-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