General Information of the Compound
| Compound ID |
CP0869175
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| Compound Name |
3-endo-{8-[2-(acetyl-adamantan-1-ylmethylamino)ethyl]-8-azabicyclo[3.2.1]oct-3-yl}benzamide trifluoroacetate salt
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| Formula |
C31H42F3N3O4
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| Molecular Weight |
577.688
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| Canonical SMILES |
CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC12CC3CC(CC(C3)C1)C2.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C29H41N3O2.C2HF3O2/c1-19(33)31(18-29-15-20-9-21(16-29)11-22(10-20)17-29)7-8-32-26-5-6-27(32)14-25(13-26)23-3-2-4-24(12-23)28(30)34;3-2(4,5)1(6)7/h2-4,12,20-22,25-27H,5-11,13-18H2,1H3,(H2,30,34);(H,6,7)/t20?,21?,22?,25-,26+,27-,29?;
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| InChIKey |
MSJCMNKCRANOHK-SAQDYRIPSA-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