General Information of the Compound
| Compound ID |
CP0386271
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| Compound Name |
(3S)-3-[4-[[3-[[(1-methylpiperidin-4-yl)-(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C31H36N2O3S
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| Molecular Weight |
516.707
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCN(C)CC3)c2)cc1
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| InChI |
InChI=1S/C31H36N2O3S/c1-3-5-28(19-31(34)35)27-8-10-30(11-9-27)36-22-25-7-4-6-24(18-25)20-33(21-26-14-17-37-23-26)29-12-15-32(2)16-13-29/h4,6-11,14,17-18,23,28-29H,12-13,15-16,19-22H2,1-2H3,(H,34,35)/t28-/m0/s1
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| InChIKey |
KWPLTZTZAACJBZ-NDEPHWFRSA-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