General Information of the Compound
| Compound ID |
CP0569669
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| Compound Name |
(2E)-1-[6-[2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carbonyl]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 |
C54H70N8O10S2
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| Molecular Weight |
1055.334
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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| InChI |
InChI=1S/C54H70N8O10S2/c1-8-31-61-46-45(47(64)62(32-9-2)50(61)66)57-48(58-46)53-23-26-54(27-24-53,28-25-53)49(65)56-30-29-55-44(63)18-14-11-15-33-60-41-22-20-37(74(70,71)72)35-39(41)52(5,6)43(60)17-13-10-12-16-42-51(3,4)38-34-36(73(67,68)69)19-21-40(38)59(42)7/h10,12-13,16-17,19-22,34-35H,8-9,11,14-15,18,23-33H2,1-7H3,(H4-,55,56,57,58,63,64,65,67,68,69,70,71,72)
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| InChIKey |
OPGXFTNZJAMLNF-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