General Information of the Compound
| Compound ID |
CP0039213
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| Compound Name |
8-(3-Guanidino-propyl)-2-(3H-imidazol-4-ylmethyl)-11-(1H-indol-3-ylmethyl)-5-naphthalen-2-ylmethyl-3,6,9,12,17-pentaoxo-1,4,7,10,13pentaaza-cyclooctadecane-14-carboxylic acid amide
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| Structure |
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| Formula |
C42H50N12O6
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| Molecular Weight |
818.94
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NCC(=O)CC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H50N12O6/c43-37(56)32-14-13-29(55)22-49-34(19-28-21-46-23-50-28)39(58)53-35(17-24-11-12-25-6-1-2-7-26(25)16-24)40(59)52-33(10-5-15-47-42(44)45)38(57)54-36(41(60)51-32)18-27-20-48-31-9-4-3-8-30(27)31/h1-4,6-9,11-12,16,20-21,23,32-36,48-49H,5,10,13-15,17-19,22H2,(H2,43,56)(H,46,50)(H,51,60)(H,52,59)(H,53,58)(H,54,57)(H4,44,45,47)/t32-,33+,34+,35-,36-/m1/s1
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| InChIKey |
SUMSUVXHWGYALM-FGZSBDNFSA-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