General Information of the Compound
| Compound ID |
CP0571312
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| Compound Name |
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
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| Structure |
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| Formula |
C41H49N3O5S
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| Molecular Weight |
695.926
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1)OC
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| InChI |
InChI=1S/C41H49N3O5S/c1-27-4-13-32(14-5-27)50(45,46)44-22-20-42(21-23-44)31-11-8-29(9-12-31)33-25-39-16-17-41(33,48-3)38-40(39)18-19-43(26-28-6-7-28)35(39)24-30-10-15-34(47-2)37(49-38)36(30)40/h4-5,8-15,28,33,35,38H,6-7,16-26H2,1-3H3/t33-,35-,38-,39-,40+,41-/m1/s1
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| InChIKey |
QZJQUUHQKXHSEF-GQGKZFSZSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor