General Information of the Compound
| Compound ID |
CP0546349
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| Compound Name |
ethyl (2Z)-2-[(1S,5S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ylidene]acetate
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| Structure |
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| Formula |
C26H31NO3
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| Molecular Weight |
405.538
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| Canonical SMILES |
CCOC(=O)\C=C1/[C@@H]2CCC[C@]1(CCN2CCc1ccccc1)c1cccc(O)c1
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| InChI |
InChI=1S/C26H31NO3/c1-2-30-25(29)19-23-24-12-7-14-26(23,21-10-6-11-22(28)18-21)15-17-27(24)16-13-20-8-4-3-5-9-20/h3-6,8-11,18-19,24,28H,2,7,12-17H2,1H3/b23-19+/t24-,26-/m0/s1
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| InChIKey |
ZUWVCRLPWWEGRD-LBVTXTQZSA-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: PT00943, D(3) dopamine receptor
Protein ID: PT01515, Mu-type opioid receptor