General Information of the Compound
| Compound ID |
CP0457538
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| Compound Name |
(S)-3-(4-(4-(2-nitrophenyl)piperazin-1-yl)phenyl)-2-((S)-1-(phenylsulfonyl)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C30H33N5O7S
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| Molecular Weight |
607.689
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| Canonical SMILES |
OC(=O)[C@H](Cc1ccc(cc1)N1CCN(CC1)c1ccccc1[N+]([O-])=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
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| InChI |
InChI=1S/C30H33N5O7S/c36-29(28-11-6-16-34(28)43(41,42)24-7-2-1-3-8-24)31-25(30(37)38)21-22-12-14-23(15-13-22)32-17-19-33(20-18-32)26-9-4-5-10-27(26)35(39)40/h1-5,7-10,12-15,25,28H,6,11,16-21H2,(H,31,36)(H,37,38)/t25-,28-/m0/s1
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| InChIKey |
KXHIBDMMVZVZBW-LSYYVWMOSA-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