General Information of the Compound
| Compound ID |
CP0451842
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| Compound Name |
N-[(4R,4aS,7S,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]-1-chloro-4-hydroxyisoquinoline-3-carboxamide
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| Structure |
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| Formula |
C30H30ClN3O5
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| Molecular Weight |
548.039
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@H](CC[C@@]35O)NC(=O)c1nc(Cl)c2ccccc2c1O
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| InChI |
InChI=1S/C30H30ClN3O5/c31-27-18-4-2-1-3-17(18)24(36)23(33-27)28(37)32-19-9-10-30(38)21-13-16-7-8-20(35)25-22(16)29(30,26(19)39-25)11-12-34(21)14-15-5-6-15/h1-4,7-8,15,19,21,26,35-36,38H,5-6,9-14H2,(H,32,37)/t19-,21+,26-,29-,30+/m0/s1
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| InChIKey |
XUFUXQCDCPXCAO-GBZKITJQSA-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