General Information of the Compound
| Compound ID |
CP0866162
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| Compound Name |
N-adamantan-1-ylmethyl-N-{2-[3-endo-(3-carbamoyl-phenyl)-8-aza-bicyclo[3.2.1]oct-8-yl]-ethyl}succinamic acid trifluoroacetate salt
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| Formula |
C33H44F3N3O6
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| Molecular Weight |
635.724
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC23CC4CC(CC(C4)C2)C3)C(=O)CCC(=O)O)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C31H43N3O4.C2HF3O2/c32-30(38)24-3-1-2-23(13-24)25-14-26-4-5-27(15-25)34(26)9-8-33(28(35)6-7-29(36)37)19-31-16-20-10-21(17-31)12-22(11-20)18-31;3-2(4,5)1(6)7/h1-3,13,20-22,25-27H,4-12,14-19H2,(H2,32,38)(H,36,37);(H,6,7)/t20?,21?,22?,25-,26+,27-,31?;
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| InChIKey |
BLERWWHOCCSZSK-LFGQUGOISA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor