General Information of the Compound
| Compound ID |
CP0866261
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| Compound Name |
(3R,6S,7R,7aR,12bS)-6-((6-(3-(6-Amino-1,3-dioxo-1H-benzo[de]-isoquinolin-2(3H)-yl)propanamido)hexyl)carbamoyl)-9-hydroxy-7-methoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinolin
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| Structure |
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| Formula |
C42H49N5O7
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| Molecular Weight |
735.882
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCN1C(=O)c4cccc5c(N)ccc(c45)C1=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
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| InChI |
InChI=1S/C42H49N5O7/c1-46-21-17-41-34-24-10-13-30(48)35(34)54-39(41)42(53-2)16-15-40(41,31(46)22-24)23-28(42)36(50)45-19-6-4-3-5-18-44-32(49)14-20-47-37(51)26-9-7-8-25-29(43)12-11-27(33(25)26)38(47)52/h7-13,28,31,39,48H,3-6,14-23,43H2,1-2H3,(H,44,49)(H,45,50)/t28-,31-,39-,40-,41+,42-/m1/s1
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| InChIKey |
XPBZHVDGZAEQBI-SYHAIWAFSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor