General Information of the Compound
| Compound ID |
CP0467439
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| Compound Name |
Actinomycin D analogue
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| Structure |
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| Formula |
C60H82N12O16
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| Molecular Weight |
1227.384
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](NC(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)C(C)C)c4nc23)[C@@H](C)OC1=O)C(C)C
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| InChI |
InChI=1S/C60H82N12O16/c1-25(2)40-57(82)71-21-15-17-34(71)55(80)69(13)23-36(73)62-42(27(5)6)59(84)86-31(11)44(53(78)65-40)67-51(76)33-20-19-29(9)49-46(33)64-47-38(39(61)48(75)30(10)50(47)88-49)52(77)68-45-32(12)87-60(85)43(28(7)8)63-37(74)24-70(14)56(81)35-18-16-22-72(35)58(83)41(26(3)4)66-54(45)79/h19-20,25-28,31-32,34-35,40-45H,15-18,21-24,61H2,1-14H3,(H,62,73)(H,63,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)/t31-,32-,34+,35+,40-,41-,42-,43-,44+,45+/m1/s1
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| InChIKey |
HEJXSMGRRQYVQN-BFQZCJNESA-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