General Information of the Compound
| Compound ID |
CP0519421
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| Compound Name |
US9290488, B20a(i)
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| Formula |
C31H40N4O3
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| Molecular Weight |
516.686
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| Canonical SMILES |
CC12C[C@@H]3C[C@H]1C[C@H]2C[C@@H](C3)N1[C@H]2CCC[C@@H]1C[C@@H](C2)n1c2ccccc2nc(N2CC[C@@H]2C(O)=O)c1=O
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| InChI |
InChI=1S/C31H40N4O3/c1-31-17-18-11-19(31)13-20(31)14-23(12-18)34-21-5-4-6-22(34)16-24(15-21)35-26-8-3-2-7-25(26)32-28(29(35)36)33-10-9-27(33)30(37)38/h2-3,7-8,18-24,27H,4-6,9-17H2,1H3,(H,37,38)/t18-,19+,20+,21-,22+,23-,24+,27-,31?/m1/s1
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| InChIKey |
YSMGRXHMHZXHMK-HTXQCSLESA-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