General Information of the Compound
| Compound ID |
CP0529291
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| Compound Name |
US8846929, 353
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| Formula |
C31H45N5O3
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| Molecular Weight |
535.733
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| Canonical SMILES |
CN(CC(O)=O)[C@H]1CCN(C1)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CCCCCCC2)c1=O
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| InChI |
InChI=1S/C31H45N5O3/c1-33(21-29(37)38)25-16-17-34(20-25)30-31(39)36(28-15-8-7-14-27(28)32-30)26-18-23-12-9-13-24(19-26)35(23)22-10-5-3-2-4-6-11-22/h7-8,14-15,22-26H,2-6,9-13,16-21H2,1H3,(H,37,38)/t23-,24+,25-,26+/m0/s1
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| InChIKey |
GDQPZOJWMRWOJR-ROXDYWFKSA-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