General Information of the Compound
| Compound ID |
CP0464036
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| Compound Name |
US8846929, 124
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| Formula |
C29H35N5O3
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| Molecular Weight |
501.631
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| Canonical SMILES |
O=C(Nc1ccc(=O)[nH]c1)c1nc2ccccc2n([C@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O
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| InChI |
InChI=1S/C29H35N5O3/c35-26-15-12-19(18-30-26)31-28(36)27-29(37)34(25-11-7-6-10-24(25)32-27)23-16-21-13-14-22(17-23)33(21)20-8-4-2-1-3-5-9-20/h6-7,10-12,15,18,20-23H,1-5,8-9,13-14,16-17H2,(H,30,35)(H,31,36)/t21-,22+,23-
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| InChIKey |
XWIXHXXFVCJUJZ-NUNAXRQHSA-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