General Information of the Compound
| Compound ID |
CP0545697
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| Compound Name |
US8846929, 199
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| Formula |
C30H42N4O3
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| Molecular Weight |
506.691
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| Canonical SMILES |
OC(=O)C1(CCCCC1)Nc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O
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| InChI |
InChI=1S/C30H42N4O3/c35-28-27(32-30(29(36)37)17-9-4-10-18-30)31-25-13-7-8-14-26(25)34(28)24-19-22-15-16-23(20-24)33(22)21-11-5-2-1-3-6-12-21/h7-8,13-14,21-24H,1-6,9-12,15-20H2,(H,31,32)(H,36,37)/t22-,23+,24+
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| InChIKey |
SHJLNMBKYDSYBC-UBRQYEGLSA-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