General Information of the Compound
| Compound ID |
CP0411660
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| Compound Name |
1-[1-[(1R,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]piperidin-4-yl]-3-ethyl-3H-indol-2-one
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| Structure |
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| Formula |
C28H34N2O
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| Molecular Weight |
414.593
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| Canonical SMILES |
CCC1C(=O)N(C2CCN(CC2)[C@@H]2CC[C@@H]3CCCc4cccc2c34)c2ccccc12
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| InChI |
InChI=1S/C28H34N2O/c1-2-22-23-10-3-4-12-26(23)30(28(22)31)21-15-17-29(18-16-21)25-14-13-20-8-5-7-19-9-6-11-24(25)27(19)20/h3-4,6,9-12,20-22,25H,2,5,7-8,13-18H2,1H3/t20-,22?,25+/m0/s1
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| InChIKey |
VPIVGIRSGLBSJH-CDGYUGKQSA-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