General Information of the Compound
| Compound ID |
CP0397802
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| Compound Name |
3-[(2S)-3-[benzyl(butyl)amino]-2-hydroxypropyl]-8-(cyclooctylmethyl)-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
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| Structure |
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| Formula |
C36H53FN4O2
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| Molecular Weight |
592.844
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| Canonical SMILES |
CCCCN(C[C@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(CC3CCCCCCC3)CC2)C1=O)Cc1ccccc1
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| InChI |
InChI=1S/C36H53FN4O2/c1-2-3-22-39(26-31-14-10-7-11-15-31)27-34(42)28-40-29-41(33-18-16-32(37)17-19-33)36(35(40)43)20-23-38(24-21-36)25-30-12-8-5-4-6-9-13-30/h7,10-11,14-19,30,34,42H,2-6,8-9,12-13,20-29H2,1H3/t34-/m0/s1
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| InChIKey |
CNCKCYYECLIANE-UMSFTDKQSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor