General Information of the Compound
| Compound ID |
CP0374659
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| Compound Name |
Actinomycin D analogue
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| Structure |
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| Formula |
C68H82N12O16
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| Molecular Weight |
1323.472
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)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](Cc6ccccc6)NC5=O)C(C)C)c4nc23)[C@@H](C)OC1=O
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| InChI |
InChI=1S/C68H82N12O16/c1-33(2)50-67(92)94-37(7)52(61(86)70-42(29-39-19-13-11-14-20-39)63(88)79-27-17-23-44(79)65(90)77(9)31-46(81)72-50)75-59(84)41-26-25-35(5)57-54(41)74-55-48(49(69)56(83)36(6)58(55)96-57)60(85)76-53-38(8)95-68(93)51(34(3)4)73-47(82)32-78(10)66(91)45-24-18-28-80(45)64(89)43(71-62(53)87)30-40-21-15-12-16-22-40/h11-16,19-22,25-26,33-34,37-38,42-45,50-53H,17-18,23-24,27-32,69H2,1-10H3,(H,70,86)(H,71,87)(H,72,81)(H,73,82)(H,75,84)(H,76,85)/t37-,38-,42-,43-,44+,45+,50+,51+,52+,53+/m1/s1
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| InChIKey |
CZHQKJVMGLQJMX-VRTRDZRCSA-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