General Information of the Compound
| Compound ID |
CP0881219
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| Compound Name |
US9096606, 5
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| Structure |
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| Formula |
C34H40NO4S+
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| Molecular Weight |
558.764
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
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| InChI |
InChI=1S/C34H39NO4S/c1-35(18-21-7-8-21)14-13-33-29-23-9-10-26(36)30(29)39-31(33)34(37-2)12-11-32(33,28(35)16-23)17-24(34)19-38-20-25-15-22-5-3-4-6-27(22)40-25/h3-6,9-10,15,21,24,28,31H,7-8,11-14,16-20H2,1-2H3/p+1/t24-,28-,31-,32-,33+,34-,35?/m1/s1
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| InChIKey |
FSWJTBGGRGOWRE-PFNHLVLRSA-O
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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