General Information of the Compound
| Compound ID |
CP0402128
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| Compound Name |
N-benzyl-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]aniline
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| Structure |
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| Formula |
C37H42N2O3
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| Molecular Weight |
562.754
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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(NCc2ccccc2)cc1)OC
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| InChI |
InChI=1S/C37H42N2O3/c1-40-30-15-12-27-20-31-35-16-17-37(41-2,34-36(35,32(27)33(30)42-34)18-19-39(31)23-25-8-9-25)29(21-35)26-10-13-28(14-11-26)38-22-24-6-4-3-5-7-24/h3-7,10-15,25,29,31,34,38H,8-9,16-23H2,1-2H3/t29-,31-,34-,35-,36+,37-/m1/s1
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| InChIKey |
VJCZEZXWUPGIIH-BNZUBNTLSA-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