General Information of the Compound
| Compound ID |
CP0456005
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| Compound Name |
3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethylamino)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 |
C33H38N4O2S2
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| Molecular Weight |
586.827
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| Canonical SMILES |
O[C@@H](CNCc1cccs1)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
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| InChI |
InChI=1S/C33H38N4O2S2/c38-28(22-34-23-29-11-6-20-40-29)24-36-25-37(27-9-2-1-3-10-27)33(32(36)39)15-18-35(19-16-33)17-14-26-8-4-5-12-30(26)31-13-7-21-41-31/h1-13,20-21,28,34,38H,14-19,22-25H2/t28-/m0/s1
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| InChIKey |
FGDSEXAUHUQZAZ-NDEPHWFRSA-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