General Information of the Compound
| Compound ID |
CP0402125
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| Compound Name |
[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C41H47N3O4
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| Molecular Weight |
645.844
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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)C(=O)c1ccccc1)OC
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| InChI |
InChI=1S/C41H47N3O4/c1-46-33-15-12-30-24-34-39-16-17-41(47-2,38-40(39,35(30)36(33)48-38)18-19-44(34)26-27-8-9-27)32(25-39)28-10-13-31(14-11-28)42-20-22-43(23-21-42)37(45)29-6-4-3-5-7-29/h3-7,10-15,27,32,34,38H,8-9,16-26H2,1-2H3/t32-,34-,38-,39-,40+,41-/m1/s1
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| InChIKey |
PWYJVSNMYXGDAC-XXUCORSHSA-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