General Information of the Compound
| Compound ID |
CP0450785
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| Compound Name |
US8846929, 318
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| Formula |
C31H37N5O4
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| Molecular Weight |
543.668
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| Canonical SMILES |
OC(=O)c1ccc(CNC(=O)c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)nc1
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| InChI |
InChI=1S/C31H37N5O4/c37-29(33-19-21-13-12-20(18-32-21)31(39)40)28-30(38)36(27-11-7-6-10-26(27)34-28)25-16-23-14-15-24(17-25)35(23)22-8-4-2-1-3-5-9-22/h6-7,10-13,18,22-25H,1-5,8-9,14-17,19H2,(H,33,37)(H,39,40)/t23-,24+,25+
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| InChIKey |
MKAZDHKPOUGOIW-LNWKWYTESA-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