General Information of the Compound
| Compound ID |
CP0468970
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| Compound Name |
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-phenylpyridine-4-carboxamide
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| Structure |
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| Formula |
C32H33N3O4
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| Molecular Weight |
523.633
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1-c1ccccc1
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| InChI |
InChI=1S/C32H33N3O4/c36-25-9-8-21-16-26-32(38)12-10-24(34-30(37)22-11-14-33-17-23(22)20-4-2-1-3-5-20)29-31(32,27(21)28(25)39-29)13-15-35(26)18-19-6-7-19/h1-5,8-9,11,14,17,19,24,26,29,36,38H,6-7,10,12-13,15-16,18H2,(H,34,37)/t24-,26-,29+,31+,32-/m1/s1
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| InChIKey |
ZROYZYVILSLBNS-RQZMOBKGSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor