General Information of the Compound
| Compound ID |
CP0535246
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| Compound Name |
(1R,6R,9R,15S,18R,21R,24R,34R,37S,40R)-34-acetamido-15-(3-carbamimidamidopropyl)-37-[(4-chlorophenyl)methyl]-40-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-(naphthalen-2-ylmethyl)-3,8,14,17,20,23,28,32,35,38,41,43-dodecaoxo-4,7,13,16,19,22,27,31,36,39,42,44-dodecazatricyclo[22.18.2.09,13]tetratetracontane-6-carboxamide
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| Structure |
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| Formula |
C70H89ClN18O14
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| Molecular Weight |
1442.047
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| Canonical SMILES |
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCNC(=O)CCNC(=O)C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
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| InChI |
InChI=1S/C70H89ClN18O14/c1-37(2)28-49-62(96)82-48(14-8-24-77-70(73)74)69(103)89-27-9-15-56(89)68(102)88-55(60(72)94)36-79-59(93)34-54-67(101)81-47(61(95)84-51(64(98)83-49)31-40-16-19-41-10-4-5-11-42(41)29-40)22-25-75-57(91)23-26-76-58(92)33-53(80-38(3)90)66(100)85-50(30-39-17-20-44(71)21-18-39)63(97)86-52(65(99)87-54)32-43-35-78-46-13-7-6-12-45(43)46/h4-7,10-13,16-21,29,35,37,47-56,78H,8-9,14-15,22-28,30-34,36H2,1-3H3,(H2,72,94)(H,75,91)(H,76,92)(H,79,93)(H,80,90)(H,81,101)(H,82,96)(H,83,98)(H,84,95)(H,85,100)(H,86,97)(H,87,99)(H,88,102)(H4,73,74,77)/t47-,48+,49-,50+,51-,52-,53-,54-,55-,56-/m1/s1
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| InChIKey |
XSPOJFLWDYFFEI-YSDYSDIASA-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