General Information of the Compound
| Compound ID |
CP0557345
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| Compound Name |
US8846929, 178
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| Formula |
C28H39N5O3
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| Molecular Weight |
493.652
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| Canonical SMILES |
NC1(CCN(C1)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O)C(O)=O
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| InChI |
InChI=1S/C28H39N5O3/c29-28(27(35)36)14-15-31(18-28)25-26(34)33(24-11-7-6-10-23(24)30-25)22-16-20-12-13-21(17-22)32(20)19-8-4-2-1-3-5-9-19/h6-7,10-11,19-22H,1-5,8-9,12-18,29H2,(H,35,36)/t20-,21+,22+,28?
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| InChIKey |
XBOVKQLHLQXFSN-RIQHXAKLSA-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