General Information of the Compound
| Compound ID |
CP0039210
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| Compound Name |
12-Acetylamino-6-(3-guanidino-propyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14-pentaoxo-1,4,7,10,15pentaaza-cycloicosane-20-carboxylic acid
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| Structure |
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| Formula |
C42H53N11O7
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| Molecular Weight |
823.956
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| Canonical SMILES |
CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H53N11O7/c1-24(54)49-35-22-36(55)46-17-7-6-13-31(37(43)56)50-40(59)34(21-28-23-48-30-12-5-4-11-29(28)30)53-38(57)32(14-8-18-47-42(44)45)51-39(58)33(52-41(35)60)20-25-15-16-26-9-2-3-10-27(26)19-25/h2-5,9-12,15-16,19,23,31-35,48H,6-8,13-14,17-18,20-22H2,1H3,(H2,43,56)(H,46,55)(H,49,54)(H,50,59)(H,51,58)(H,52,60)(H,53,57)(H4,44,45,47)/t31-,32+,33+,34-,35+/m1/s1
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| InChIKey |
OQIKSFAMWBMLCU-NVCPMKERSA-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