General Information of the Compound
| Compound ID |
CP0397804
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| Compound Name |
3-[(2R)-3-[benzyl(butyl)amino]-2-hydroxypropyl]-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 |
C39H48N4O2S
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| Molecular Weight |
636.906
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| Canonical SMILES |
CCCCN(C[C@@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O)Cc1ccccc1
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| InChI |
InChI=1S/C39H48N4O2S/c1-2-3-23-41(28-32-13-6-4-7-14-32)29-35(44)30-42-31-43(34-16-8-5-9-17-34)39(38(42)45)21-25-40(26-22-39)24-20-33-15-10-11-18-36(33)37-19-12-27-46-37/h4-19,27,35,44H,2-3,20-26,28-31H2,1H3/t35-/m1/s1
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| InChIKey |
VFAQYCMSJSCDCB-PGUFJCEWSA-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