General Information of the Compound
| Compound ID |
CP0924248
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| Compound Name |
US9096606, 2
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| Structure |
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| Formula |
C34H41ClNO6+
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| Molecular Weight |
595.156
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| Canonical SMILES |
COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6c(cc4Cl)OCO6)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]315
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| InChI |
InChI=1S/C34H41ClNO6/c1-36(16-20-4-5-20)11-10-33-29-21-6-7-25(37-2)30(29)42-31(33)34(38-3)9-8-32(33,28(36)13-21)15-23(34)18-39-17-22-12-26-27(14-24(22)35)41-19-40-26/h6-7,12,14,20,23,28,31H,4-5,8-11,13,15-19H2,1-3H3/q+1/t23-,28-,31-,32-,33+,34-,36?/m1/s1
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| InChIKey |
JJOPKJOJGNOCTM-ILFZRLQGSA-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: PT02466, Opioid growth factor receptor-like protein 1