General Information of the Compound
| Compound ID |
CP0458769
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| Compound Name |
(S)-3-(4-(4-(4-nitrophenyl)piperazin-1-yl)phenyl)-2-((S)-1-tosylpyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C31H35N5O7S
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| Molecular Weight |
621.716
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| Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O)C(O)=O
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| InChI |
InChI=1S/C31H35N5O7S/c1-22-4-14-27(15-5-22)44(42,43)35-16-2-3-29(35)30(37)32-28(31(38)39)21-23-6-8-24(9-7-23)33-17-19-34(20-18-33)25-10-12-26(13-11-25)36(40)41/h4-15,28-29H,2-3,16-21H2,1H3,(H,32,37)(H,38,39)/t28-,29-/m0/s1
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| InChIKey |
WKOSSYRAWDMPBE-VMPREFPWSA-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