General Information of the Compound
| Compound ID |
CP0558064
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| Compound Name |
(3S)-3-[4-[[3-[[cyclopentyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C30H33NO3S
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| Molecular Weight |
487.665
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCCC3)c2)cc1
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| InChI |
InChI=1S/C30H33NO3S/c1-2-6-27(18-30(32)33)26-11-13-29(14-12-26)34-21-24-8-5-7-23(17-24)19-31(28-9-3-4-10-28)20-25-15-16-35-22-25/h5,7-8,11-17,22,27-28H,3-4,9-10,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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| InChIKey |
QTOTWHOJBSTHFU-MHZLTWQESA-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