General Information of the Compound
| Compound ID |
CP0577803
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| Compound Name |
(2E)-1-[6-[2-[[4-[3-[8-(1-adamantyl)-2,6-dioxo-1-propyl-7H-purin-3-yl]propylcarbamoyl]benzoyl]amino]ethylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
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| Structure |
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| Formula |
C63H77N9O11S2
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| Molecular Weight |
1200.495
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| Canonical SMILES |
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCCCC[N+]2=C(\C=C\C=C\C=C3\N(C)c4ccc(cc4C3(C)C)S(O)(=O)=O)C(C)(C)c3cc(ccc23)S([O-])(=O)=O)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C63H77N9O11S2/c1-7-29-72-58(76)54-55(68-59(67-54)63-37-40-32-41(38-63)34-42(33-40)39-63)71(60(72)77)31-14-26-65-56(74)43-18-20-44(21-19-43)57(75)66-28-27-64-53(73)17-12-9-13-30-70-50-25-23-46(85(81,82)83)36-48(50)62(4,5)52(70)16-11-8-10-15-51-61(2,3)47-35-45(84(78,79)80)22-24-49(47)69(51)6/h8,10-11,15-16,18-25,35-36,40-42H,7,9,12-14,17,26-34,37-39H2,1-6H3,(H5-,64,65,66,67,68,73,74,75,76,78,79,80,81,82,83)
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| InChIKey |
CZRMBRSHUGEHHJ-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