General Information of the Compound
| Compound ID |
CP0401959
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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-nitropyridine-4-carboxamide
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| Structure |
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| Formula |
C26H28N4O6
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| Molecular Weight |
492.532
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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[N+]([O-])=O
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| InChI |
InChI=1S/C26H28N4O6/c31-19-4-3-15-11-20-26(33)7-5-17(28-24(32)16-6-9-27-12-18(16)30(34)35)23-25(26,21(15)22(19)36-23)8-10-29(20)13-14-1-2-14/h3-4,6,9,12,14,17,20,23,31,33H,1-2,5,7-8,10-11,13H2,(H,28,32)/t17-,20-,23+,25+,26-/m1/s1
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| InChIKey |
XTJYQGUVQMWMBO-VWGUVZQXSA-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