General Information of the Compound
| Compound ID |
CP0544455
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| Compound Name |
2-[6-[10-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]decylamino]-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 |
C60H82F9N9O14S3
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| Molecular Weight |
1420.548
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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)NCCCCCCCCCCNC(=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/C54H79N9O8S3.3C2HF3O2/c1-40-47(72-51(56)60-40)28-24-35-58-50(55)61-52(65)59-34-20-11-9-7-6-8-10-19-33-57-49(64)30-16-13-21-37-63-45(42-39-41(74(69,70)71)31-32-43(42)54(63,4)5)26-14-12-15-29-48-53(2,3)44-25-17-18-27-46(44)62(48)36-22-23-38-73(66,67)68;3*3-2(4,5)1(6)7/h12,14-15,17-18,25-27,29,31-32,39H,6-11,13,16,19-24,28,30,33-38H2,1-5H3,(H8-,55,56,57,58,59,60,61,64,65,66,67,68,69,70,71);3*(H,6,7)
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| InChIKey |
NMSFAZIAACSDDW-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