General Information of the Compound
| Compound ID |
CP0916091
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| Compound Name |
Trans-(Z)-ethyl 2-((1S,5S)-2-(4-(1H-indole-2-carboxamido)butyl)-5-(3-hydroxyphenyl)-2-azabicyclo[3.3.1]nonan-9-ylidene)acetate
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| Structure |
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| Formula |
C31H37N3O4
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| Molecular Weight |
515.654
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| Canonical SMILES |
CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
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| InChI |
InChI=1S/C31H37N3O4/c1-2-38-29(36)21-25-28-13-8-14-31(25,23-10-7-11-24(35)20-23)15-18-34(28)17-6-5-16-32-30(37)27-19-22-9-3-4-12-26(22)33-27/h3-4,7,9-12,19-21,28,33,35H,2,5-6,8,13-18H2,1H3,(H,32,37)/b25-21+/t28-,31-/m0/s1
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| InChIKey |
PUTDAMBATXHKHN-RBQJHTGYSA-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