General Information of the Compound
| Compound ID |
CP0379250
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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]-7-(dimethylamino)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C33H42N4O4
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| Molecular Weight |
558.723
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| Canonical SMILES |
CN(C)c1ccc2CC(N(C)Cc2c1)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/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/m0/s1
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| InChIKey |
ZTDNIZYKQQFUSZ-RYGRAZSESA-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