General Information of the Compound
| Compound ID |
CP0568892
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| Compound Name |
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[[3-methyl-5-(1H-pyrazolo[3,4-b]pyridin-4-yl)pyridin-2-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]amino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid;2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C56H64F3N7O10S2
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| Molecular Weight |
1116.295
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| Canonical SMILES |
[O-]C(=O)C(F)(F)F.CC[N+]1=C(\C=C\C=C\C=C2\N(CCCCCC(=O)NC34CCC(COc5ncc(cc5C)-c5ccnc6[nH]ncc56)(CC3)CC4)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O
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| InChI |
InChI=1S/C54H63N7O8S2.C2HF3O2/c1-7-60-44-19-17-38(70(63,64)65)31-42(44)51(3,4)46(60)14-10-8-11-15-47-52(5,6)43-32-39(71(66,67)68)18-20-45(43)61(47)29-13-9-12-16-48(62)58-54-25-22-53(23-26-54,24-27-54)35-69-50-36(2)30-37(33-56-50)40-21-28-55-49-41(40)34-57-59-49;3-2(4,5)1(6)7/h8,10-11,14-15,17-21,28,30-34H,7,9,12-13,16,22-27,29,35H2,1-6H3,(H3-,55,57,58,59,62,63,64,65,66,67,68);(H,6,7)
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| InChIKey |
QFQCUPMAEYXRIF-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