General Information of the Compound
| Compound ID |
CP0437049
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| Compound Name |
(4S)-4-benzyl-1-[4-[(5S)-2-[(4-fluorophenyl)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 |
C32H37FN4S
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| Molecular Weight |
528.741
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| Canonical SMILES |
Fc1ccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)cc1
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| InChI |
InChI=1S/C32H37FN4S/c33-28-16-14-27(15-17-28)22-31-34-23-29(35-31)13-7-8-19-36-24-30(21-26-11-5-2-6-12-26)37(32(36)38)20-18-25-9-3-1-4-10-25/h1-6,9-12,14-17,29-30H,7-8,13,18-24H2,(H,34,35)/t29-,30-/m0/s1
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| InChIKey |
ILDOXTACGLKNNB-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