General Information of the Compound
| Compound ID |
CP0505383
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| Compound Name |
Actinomycin D analogue
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| Structure |
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| Formula |
C70H86N12O18
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| Molecular Weight |
1383.524
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| Canonical SMILES |
COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)c3ccc(C)c4oc5c(C)c(=O)c(N)c(C(=O)N[C@H]6[C@@H](C)OC(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H]7CCCN7C(=O)[C@@H](Cc7ccc(OC)cc7)NC6=O)C(C)C)c5nc34)[C@@H](C)OC(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H]3CCCN3C2=O)C(C)C)cc1
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| InChI |
InChI=1S/C70H86N12O18/c1-33(2)52-69(94)98-37(7)54(63(88)72-44(29-39-18-22-41(96-11)23-19-39)65(90)81-27-13-15-46(81)67(92)79(9)31-48(83)74-52)77-61(86)43-26-17-35(5)59-56(43)76-57-50(51(71)58(85)36(6)60(57)100-59)62(87)78-55-38(8)99-70(95)53(34(3)4)75-49(84)32-80(10)68(93)47-16-14-28-82(47)66(91)45(73-64(55)89)30-40-20-24-42(97-12)25-21-40/h17-26,33-34,37-38,44-47,52-55H,13-16,27-32,71H2,1-12H3,(H,72,88)(H,73,89)(H,74,83)(H,75,84)(H,77,86)(H,78,87)/t37-,38-,44-,45-,46+,47+,52+,53+,54+,55+/m1/s1
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| InChIKey |
VBSNMFQYPKZWOJ-RNBGIHPFSA-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