General Information of the Compound
| Compound ID |
CP0847249
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| Compound Name |
3-endo-(8-{2-[cyclopentylmethyl-((S)-2,3-dihydroxypropionyl)-amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
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| Formula |
C27H38F3N3O6
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| Molecular Weight |
557.61
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| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCC2)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H37N3O4.C2HF3O2/c26-24(31)19-7-3-6-18(12-19)20-13-21-8-9-22(14-20)28(21)11-10-27(25(32)23(30)16-29)15-17-4-1-2-5-17;3-2(4,5)1(6)7/h3,6-7,12,17,20-23,29-30H,1-2,4-5,8-11,13-16H2,(H2,26,31);(H,6,7)/t20-,21+,22-,23-;/m0./s1
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| InChIKey |
YMLDSBFSOFUITE-OQPSBSBNSA-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