General Information of the Compound
| Compound ID |
CP0442038
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| Compound Name |
US8846929, 84
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| Structure |
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| Formula |
C29H36N4O3
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| Molecular Weight |
488.632
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| Canonical SMILES |
O=C(NOCc1ccccc1)c1nc2ccccc2n(C2CCN(CC2)C2CCCCCCC2)c1=O
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| InChI |
InChI=1S/C29H36N4O3/c34-28(31-36-21-22-11-5-4-6-12-22)27-29(35)33(26-16-10-9-15-25(26)30-27)24-17-19-32(20-18-24)23-13-7-2-1-3-8-14-23/h4-6,9-12,15-16,23-24H,1-3,7-8,13-14,17-21H2,(H,31,34)
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| InChIKey |
LTSDPDWBQBJSML-UHFFFAOYSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor