General Information of the Compound
| Compound ID |
CP0547097
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[2-[6-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexylamino]-6-oxohexyl]-3,3-dimethylisoindol-2-ium-1-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C56H74F9N9O11S2
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| Molecular Weight |
1284.376
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCCCCCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)c2ccccc2C1(C)C
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| InChI |
InChI=1S/C50H71N9O5S2.3C2HF3O2/c1-37-43(65-47(52)56-37)28-22-33-54-46(51)57-48(61)55-32-18-7-6-17-31-53-45(60)30-12-9-19-35-59-41(38-23-13-14-24-39(38)50(59,4)5)26-10-8-11-29-44-49(2,3)40-25-15-16-27-42(40)58(44)34-20-21-36-66(62,63)64;3*3-2(4,5)1(6)7/h8,10-11,13-16,23-27,29H,6-7,9,12,17-22,28,30-36H2,1-5H3,(H7-,51,52,53,54,55,56,57,60,61,62,63,64);3*(H,6,7)
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| InChIKey |
JAGXIHCQPTVHLD-UHFFFAOYSA-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