General Information of the Compound
| Compound ID |
CP0385201
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| Compound Name |
calcium;(3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate
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| Structure |
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| Formula |
C56H60CaN2O6S2
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| Molecular Weight |
961.316
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| Canonical SMILES |
[Ca++].CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC([O-])=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1
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| InChI |
InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
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| InChIKey |
KESURFVSLTYXJD-FKMBXMNYSA-L
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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