General Information of the Compound
| Compound ID |
CP0137537
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| Compound Name |
16-(2-Acetylamino-hexanoylamino)-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-naphthalen-2-ylmethyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid
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| Structure |
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| Formula |
C54H71N15O9
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| Molecular Weight |
1074.258
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCNC1=O)C(N)=O
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| InChI |
InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)49(74)69-45-27-46(71)64-44(26-36-29-58-30-62-36)53(78)67-42(24-32-19-20-33-12-5-6-13-34(33)23-32)51(76)66-41(18-11-22-60-54(56)57)50(75)68-43(25-35-28-61-38-16-8-7-14-37(35)38)52(77)65-39(47(55)72)17-9-10-21-59-48(45)73/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,73)(H,63,70)(H,64,71)(H,65,77)(H,66,76)(H,67,78)(H,68,75)(H,69,74)(H4,56,57,60)/t39-,40+,41+,42-,43-,44+,45-/m1/s1
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| InChIKey |
QVLFTJGCGVDBFK-LYASGPROSA-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