General Information of the Compound
| Compound ID |
CP0449171
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| Compound Name |
8-(cyclooctylmethyl)-3-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
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| Structure |
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| Formula |
C35H50FN3O5
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| Molecular Weight |
611.799
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| Canonical SMILES |
COc1ccc(CCOC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)cc1OC
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| InChI |
InChI=1S/C35H50FN3O5/c1-42-32-15-10-27(22-33(32)43-2)16-21-44-25-31(40)24-38-26-39(30-13-11-29(36)12-14-30)35(34(38)41)17-19-37(20-18-35)23-28-8-6-4-3-5-7-9-28/h10-15,22,28,31,40H,3-9,16-21,23-26H2,1-2H3/t31-/m1/s1
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| InChIKey |
MQYSDUGGEGGHKZ-WJOKGBTCSA-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