General Information of the Compound
| Compound ID |
CP0399637
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| Compound Name |
2-(4,5-dimethoxy-2-pyrrolidin-1-ylsulfonylphenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
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| Structure |
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| Formula |
C27H37N3O6S
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| Molecular Weight |
531.675
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| Canonical SMILES |
COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCCC1
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| InChI |
InChI=1S/C27H37N3O6S/c1-28(23(20-9-5-4-6-10-20)19-29-14-11-22(31)18-29)27(32)16-21-15-24(35-2)25(36-3)17-26(21)37(33,34)30-12-7-8-13-30/h4-6,9-10,15,17,22-23,31H,7-8,11-14,16,18-19H2,1-3H3/t22-,23+/m0/s1
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| InChIKey |
ODUGRXFIDSZPEX-XZOQPEGZSA-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
Protein ID: PT01515, Mu-type opioid receptor