General Information of the Compound
| Compound ID |
CP0436368
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| Compound Name |
2-[4,5-dimethoxy-2-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
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| Structure |
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| Formula |
C28H40N4O6S
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| Molecular Weight |
560.717
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| Canonical SMILES |
COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(cc1OC)S(=O)(=O)N1CCN(C)CC1
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| InChI |
InChI=1S/C28H40N4O6S/c1-29-12-14-32(15-13-29)39(35,36)27-18-26(38-4)25(37-3)16-22(27)17-28(34)30(2)24(21-8-6-5-7-9-21)20-31-11-10-23(33)19-31/h5-9,16,18,23-24,33H,10-15,17,19-20H2,1-4H3/t23-,24+/m0/s1
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| InChIKey |
HYJLRKAZCMRYMO-BJKOFHAPSA-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