General Information of the Compound
| Compound ID |
CP0867120
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| Compound Name |
3-endo-(8-{2-[(4,4-difluoro-cyclohexylmethyl)-(3-hydroxy-2-hydroxymethyl-2-methylpropionyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C30H42F5N3O6
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| Molecular Weight |
635.671
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| Canonical SMILES |
CC(CO)(CO)C(=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/C28H41F2N3O4.C2HF3O2/c1-27(17-34,18-35)26(37)32(16-19-7-9-28(29,30)10-8-19)11-12-33-23-5-6-24(33)15-22(14-23)20-3-2-4-21(13-20)25(31)36;3-2(4,5)1(6)7/h2-4,13,19,22-24,34-35H,5-12,14-18H2,1H3,(H2,31,36);(H,6,7)/t22-,23+,24-;
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| InChIKey |
SMAFFXKNIFIXOK-MGJLCPRGSA-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