General Information of the Compound
| Compound ID |
CP0477127
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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-cyclopentylpyridine-4-carboxamide
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| Structure |
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| Formula |
C31H37N3O4
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| Molecular Weight |
515.654
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccncc1C1CCCC1
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| InChI |
InChI=1S/C31H37N3O4/c35-24-8-7-20-15-25-31(37)11-9-23(33-29(36)21-10-13-32-16-22(21)19-3-1-2-4-19)28-30(31,26(20)27(24)38-28)12-14-34(25)17-18-5-6-18/h7-8,10,13,16,18-19,23,25,28,35,37H,1-6,9,11-12,14-15,17H2,(H,33,36)/t23-,25-,28+,30+,31-/m1/s1
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| InChIKey |
JREDGYCNIRJYKG-PTSROERVSA-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