General Information of the Compound
| Compound ID |
CP0549043
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| Compound Name |
1-[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]ethanone
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| Structure |
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| Formula |
C36H45N3O4
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| Molecular Weight |
583.773
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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(C)=O)OC
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| InChI |
InChI=1S/C36H45N3O4/c1-23(40)37-16-18-38(19-17-37)27-9-6-25(7-10-27)28-21-34-12-13-36(28,42-3)33-35(34)14-15-39(22-24-4-5-24)30(34)20-26-8-11-29(41-2)32(43-33)31(26)35/h6-11,24,28,30,33H,4-5,12-22H2,1-3H3/t28-,30-,33-,34-,35+,36-/m1/s1
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| InChIKey |
WLYCVORMFCAGGZ-QTDSEMIKSA-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