General Information of the Compound
| Compound ID |
CP0886059
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| Compound Name |
1-Benzo[b]thiophen-3-yl-3-[1-(4-nitrophenyl)-(S)-pyrrolidin-3-ylamino]propan-1-ol
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| Structure |
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| Formula |
C21H23N3O3S
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| Molecular Weight |
397.5
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| Canonical SMILES |
O=[N+]([O-])c1ccc(N2CC[C@@H](NCCC(O)c3csc4ccccc34)C2)cc1
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| InChI |
InChI=1S/C21H23N3O3S/c25-20(19-14-28-21-4-2-1-3-18(19)21)9-11-22-15-10-12-23(13-15)16-5-7-17(8-6-16)24(26)27/h1-8,14-15,20,22,25H,9-13H2/t15-,20?/m1/s1
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| InChIKey |
PPJGGUVOBLNDIY-IWPPFLRJSA-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