General Information of the Compound
| Compound ID |
CP0398303
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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]-6,7-dimethoxyisoquinoline-3-carboxamide
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| Structure |
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| Formula |
C32H35N3O6
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| Molecular Weight |
557.647
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| Canonical SMILES |
COc1cc2cnc(cc2cc1OC)C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
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| InChI |
InChI=1S/C32H35N3O6/c1-39-24-12-19-11-22(33-15-20(19)13-25(24)40-2)30(37)34-21-7-8-32(38)26-14-18-5-6-23(36)28-27(18)31(32,29(21)41-28)9-10-35(26)16-17-3-4-17/h5-6,11-13,15,17,21,26,29,36,38H,3-4,7-10,14,16H2,1-2H3,(H,34,37)/t21-,26+,29-,31-,32+/m0/s1
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| InChIKey |
PDQAKNFWMDCGQC-MVEZPGGSSA-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