General Information of the Compound
| Compound ID |
CP0401958
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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-cycloheptylpyridine-4-carboxamide
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| Structure |
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| Formula |
C33H41N3O4
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| Molecular Weight |
543.708
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1C1CCCCCC1
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| InChI |
InChI=1S/C33H41N3O4/c37-26-10-9-22-17-27-33(39)13-11-25(30-32(33,28(22)29(26)40-30)14-16-36(27)19-20-7-8-20)35-31(38)23-12-15-34-18-24(23)21-5-3-1-2-4-6-21/h9-10,12,15,18,20-21,25,27,30,37,39H,1-8,11,13-14,16-17,19H2,(H,35,38)/t25-,27-,30+,32+,33-/m1/s1
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| InChIKey |
PXUJCUKRKUMLBY-ZLTFECBESA-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