General Information of the Compound
| Compound ID |
CP0496481
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| Compound Name |
2-[(1E,3E,5E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[4-[(4Z,7S,10S)-4-ethylidene-10-[(E)-4-(heptyldisulfanyl)but-1-enyl]-2,5,8,12-tetraoxo-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-7-yl]butylamino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
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| Structure |
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| Formula |
C70H87N7O18S7
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| Molecular Weight |
1538.966
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| Canonical SMILES |
CCCCCCCSSCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C(=O)N\C(=C/C)C(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]2=C(\C=C\C=C\C=C3\N(CC)c4ccc5c(cc(cc5c4C3(C)C)S(O)(=O)=O)S(O)(=O)=O)C(C)(C)c3c2ccc2c(cc(cc32)S(O)(=O)=O)S([O-])(=O)=O)C(=O)O1
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| InChI |
InChI=1S/C70H87N7O18S7/c1-8-11-12-13-23-36-97-98-37-24-20-25-45-38-62(79)72-43-63-73-54(44-96-63)67(81)74-52(9-2)66(80)75-53(68(82)95-45)26-19-21-34-71-61(78)29-18-15-22-35-77-56-33-31-49-51(40-47(100(86,87)88)42-58(49)102(92,93)94)65(56)70(6,7)60(77)28-17-14-16-27-59-69(4,5)64-50-39-46(99(83,84)85)41-57(101(89,90)91)48(50)30-32-55(64)76(59)10-3/h9,14,16-17,20,25,27-28,30-33,39-42,44-45,53H,8,10-13,15,18-19,21-24,26,29,34-38,43H2,1-7H3,(H7-,71,72,74,75,78,79,80,81,83,84,85,86,87,88,89,90,91,92,93,94)/b25-20+,52-9-/t45-,53+/m1/s1
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| InChIKey |
FICXIENSVIWZLA-BHZGEQHOSA-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
Protein ID: PT00991, Histone deacetylase 1
Protein ID: PT01213, Histone deacetylase 6