General Information of the Compound
| Compound ID |
CP0445216
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| Compound Name |
3-(4-{3-[1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmethyl)-4-hydroxy-piperidin-4-yl]-propyl}-phenyl)-propionic acid
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| Structure |
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| Formula |
C35H50N2O3
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| Molecular Weight |
546.796
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| Canonical SMILES |
OC(=O)CCc1ccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1
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| InChI |
InChI=1S/C35H50N2O3/c38-34(39)18-17-29-15-13-28(14-16-29)10-7-19-35(40)20-22-36(23-21-35)25-32-26-37(24-30-8-3-1-4-9-30)27-33(32)31-11-5-2-6-12-31/h2,5-6,11-16,30,32-33,40H,1,3-4,7-10,17-27H2,(H,38,39)/t32-,33+/m0/s1
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| InChIKey |
YYLIUOFKQNBOEB-JHOUSYSJSA-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