General Information of the Compound
| Compound ID |
CP0386270
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| Compound Name |
(3S)-3-[4-[[3-[[thian-4-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C30H33NO3S2
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| Molecular Weight |
519.732
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C3CCSCC3)c2)cc1
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| InChI |
InChI=1S/C30H33NO3S2/c1-2-4-27(18-30(32)33)26-7-9-29(10-8-26)34-21-24-6-3-5-23(17-24)19-31(20-25-11-14-36-22-25)28-12-15-35-16-13-28/h3,5-11,14,17,22,27-28H,12-13,15-16,18-21H2,1H3,(H,32,33)/t27-/m0/s1
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| InChIKey |
QNUMUCFNQQWNJY-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