General Information of the Compound
| Compound ID |
CP0457539
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| Compound Name |
(S)-3-(4-(4-benzylpiperazin-1-yl)phenyl)-2-((S)-1-tosylpyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C32H38N4O5S
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| Molecular Weight |
590.746
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| Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)N1CCN(Cc2ccccc2)CC1)C(O)=O
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| InChI |
InChI=1S/C32H38N4O5S/c1-24-9-15-28(16-10-24)42(40,41)36-17-5-8-30(36)31(37)33-29(32(38)39)22-25-11-13-27(14-12-25)35-20-18-34(19-21-35)23-26-6-3-2-4-7-26/h2-4,6-7,9-16,29-30H,5,8,17-23H2,1H3,(H,33,37)(H,38,39)/t29-,30-/m0/s1
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| InChIKey |
VWDASDWMYRCPOB-KYJUHHDHSA-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