General Information of the Compound
| Compound ID |
CP0464179
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| Compound Name |
(3S)-3-[4-[[3-[[benzyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
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| Structure |
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| Formula |
C32H31NO3S
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| Molecular Weight |
509.671
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(CN(Cc3ccsc3)Cc3ccccc3)c2)cc1
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| InChI |
InChI=1S/C32H31NO3S/c1-2-7-30(19-32(34)35)29-12-14-31(15-13-29)36-23-27-11-6-10-26(18-27)21-33(22-28-16-17-37-24-28)20-25-8-4-3-5-9-25/h3-6,8-18,24,30H,19-23H2,1H3,(H,34,35)/t30-/m0/s1
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| InChIKey |
MPFQBEVBFDTUQM-PMERELPUSA-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