General Information of the Compound
| Compound ID |
CP0419220
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| Compound Name |
8-(cyclooctylmethyl)-1-(4-fluorophenyl)-3-[(2R)-2-hydroxy-3-(3-methylphenyl)sulfanylpropyl]-1,3,8-triazaspiro[4.5]decan-4-one
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| Structure |
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| Formula |
C32H44FN3O2S
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| Molecular Weight |
553.788
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| Canonical SMILES |
Cc1cccc(SC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)c1
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| InChI |
InChI=1S/C32H44FN3O2S/c1-25-8-7-11-30(20-25)39-23-29(37)22-35-24-36(28-14-12-27(33)13-15-28)32(31(35)38)16-18-34(19-17-32)21-26-9-5-3-2-4-6-10-26/h7-8,11-15,20,26,29,37H,2-6,9-10,16-19,21-24H2,1H3/t29-/m1/s1
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| InChIKey |
RBTSZBUESSRYSB-GDLZYMKVSA-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