General Information of the Compound
| Compound ID |
CP0921753
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| Compound Name |
3-endo-(8-{2-[(4,4-difluorocyclohexylmethyl)-(2-methanesulfonylacetyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C28H38F5N3O6S
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| Molecular Weight |
639.684
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| Canonical SMILES |
CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C26H37F2N3O4S.C2HF3O2/c1-36(34,35)17-24(32)30(16-18-7-9-26(27,28)10-8-18)11-12-31-22-5-6-23(31)15-21(14-22)19-3-2-4-20(13-19)25(29)33;3-2(4,5)1(6)7/h2-4,13,18,21-23H,5-12,14-17H2,1H3,(H2,29,33);(H,6,7)/t21-,22+,23-;
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| InChIKey |
PSXMSQQPOKXZKC-JCNHLJMTSA-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