General Information of the Compound
| Compound ID |
CP0389202
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| Compound Name |
[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-[4-(trifluoromethyl)phenyl]methanone
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| Structure |
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| Formula |
C33H36F3NO4
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| Molecular Weight |
567.648
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@]1(C)C(=O)c1ccc(cc1)C(F)(F)F)OC
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| InChI |
InChI=1S/C33H36F3NO4/c1-29(27(38)20-6-9-22(10-7-20)33(34,35)36)18-30-12-13-32(29,40-3)28-31(30)14-15-37(17-19-4-5-19)24(30)16-21-8-11-23(39-2)26(41-28)25(21)31/h6-11,19,24,28H,4-5,12-18H2,1-3H3/t24-,28-,29-,30-,31+,32+/m1/s1
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| InChIKey |
XJMKGMFJEWMXQR-MUPDXCHFSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor