General Information of the Compound
| Compound ID |
CP0543982
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| Compound Name |
2-[6-[6-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]hexylamino]-6-oxohexyl]-3-[(1E,3E,5Z)-5-[3,3-dimethyl-1-(4-sulfamoylbutyl)indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylisoindol-2-ium-5-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C56H75F9N10O13S3
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| Molecular Weight |
1363.456
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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(N)(=O)=O)c3ccccc3C2(C)C)c2cc(ccc2C1(C)C)S([O-])(=O)=O
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| InChI |
InChI=1S/C50H72N10O7S3.3C2HF3O2/c1-36-43(68-47(52)57-36)24-20-31-55-46(51)58-48(62)56-30-16-7-6-15-29-54-45(61)26-12-9-17-33-60-41(38-35-37(70(65,66)67)27-28-39(38)50(60,4)5)22-10-8-11-25-44-49(2,3)40-21-13-14-23-42(40)59(44)32-18-19-34-69(53,63)64;3*3-2(4,5)1(6)7/h8,10-11,13-14,21-23,25,27-28,35H,6-7,9,12,15-20,24,26,29-34H2,1-5H3,(H9-,51,52,53,54,55,56,57,58,61,62,63,64,65,66,67);3*(H,6,7)
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| InChIKey |
GGTZZVOWEZGCKD-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