General Information of the Compound
| Compound ID |
CP0915436
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| Compound Name |
3-endo-{8-[2-(cyclopentylmethyl-methanesulfonylamino)ethyl]-8-aza-bicyclo[3.2.1]oct-3-yl}-benzamide trifluoroacetate salt
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| Formula |
C25H36F3N3O5S
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| Molecular Weight |
547.64
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| Canonical SMILES |
CS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C23H35N3O3S.C2HF3O2/c1-30(28,29)25(16-17-5-2-3-6-17)11-12-26-21-9-10-22(26)15-20(14-21)18-7-4-8-19(13-18)23(24)27;3-2(4,5)1(6)7/h4,7-8,13,17,20-22H,2-3,5-6,9-12,14-16H2,1H3,(H2,24,27);(H,6,7)/t20-,21+,22-;
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| InChIKey |
AKCLPNOOJQEFLW-XQJPQCLXSA-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