General Information of the Compound
| Compound ID |
CP0386575
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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-methoxyisoquinoline-3-carboxamide
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| Structure |
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| Formula |
C31H32ClN3O5
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| Molecular Weight |
562.066
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| Canonical SMILES |
COc1c(nc(Cl)c2ccccc12)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/C31H32ClN3O5/c1-39-25-18-4-2-3-5-19(18)28(32)34-24(25)29(37)33-20-10-11-31(38)22-14-17-8-9-21(36)26-23(17)30(31,27(20)40-26)12-13-35(22)15-16-6-7-16/h2-5,8-9,16,20,22,27,36,38H,6-7,10-15H2,1H3,(H,33,37)/t20-,22+,27-,30-,31+/m0/s1
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| InChIKey |
POSDXXHDYYVBFA-OZKNTWEWSA-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
Protein ID: PT01515, Mu-type opioid receptor