General Information of the Compound
| Compound ID |
CP0400515
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| Compound Name |
US8969358, 101
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| Structure |
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| Formula |
C33H41N3O4
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| Molecular Weight |
543.708
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C33H41N3O4/c1-39-33-12-11-31(17-23(33)18-35-29(38)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(37)28-27(22)32(31,30(33)40-28)13-14-36(26)19-21-7-8-21/h2-6,9-10,21,23-24,26,30,37H,7-8,11-19,34H2,1H3,(H,35,38)/t23-,24+,26-,30-,31-,32+,33-/m1/s1
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| InChIKey |
WNIILMDFKJINIT-LZDVKRKESA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT02466, Opioid growth factor receptor-like protein 1