General Information of the Compound
| Compound ID |
CP0397803
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| Compound Name |
3-[(2S)-2-hydroxy-3-[(4-methoxyphenyl)methylamino]propyl]-1-phenyl-8-[2-(2-thiophen-2-ylphenyl)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
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| Structure |
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| Formula |
C36H42N4O3S
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| Molecular Weight |
610.824
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| Canonical SMILES |
COc1ccc(CNC[C@H](O)CN2CN(c3ccccc3)C3(CCN(CCc4ccccc4-c4cccs4)CC3)C2=O)cc1
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| InChI |
InChI=1S/C36H42N4O3S/c1-43-32-15-13-28(14-16-32)24-37-25-31(41)26-39-27-40(30-9-3-2-4-10-30)36(35(39)42)18-21-38(22-19-36)20-17-29-8-5-6-11-33(29)34-12-7-23-44-34/h2-16,23,31,37,41H,17-22,24-27H2,1H3/t31-/m0/s1
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| InChIKey |
VZCPVUYGEXPLKF-HKBQPEDESA-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: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor