General Information of the Compound
| Compound ID |
CP0543978
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| Compound Name |
2-[6-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octylamino]-6-oxohexyl]-3-[(1E,3E,5Z)-5-[3,3-dimethyl-1-(4-sulfobutyl)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 |
C58H78F9N9O14S3
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| Molecular Weight |
1392.494
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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)NCCCCCCCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](CCCCS(O)(=O)=O)c3ccccc3C2(C)C)c2cc(ccc2C1(C)C)S([O-])(=O)=O
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| InChI |
InChI=1S/C52H75N9O8S3.3C2HF3O2/c1-38-45(70-49(54)58-38)26-22-33-56-48(53)59-50(63)57-32-18-9-7-6-8-17-31-55-47(62)28-14-11-19-35-61-43(40-37-39(72(67,68)69)29-30-41(40)52(61,4)5)24-12-10-13-27-46-51(2,3)42-23-15-16-25-44(42)60(46)34-20-21-36-71(64,65)66;3*3-2(4,5)1(6)7/h10,12-13,15-16,23-25,27,29-30,37H,6-9,11,14,17-22,26,28,31-36H2,1-5H3,(H8-,53,54,55,56,57,58,59,62,63,64,65,66,67,68,69);3*(H,6,7)
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| InChIKey |
IRPPJKCBOCDFCE-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