General Information of the Compound
| Compound ID |
CP0197083
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| Compound Name |
9-Benzyl-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid amide
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| Structure |
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| Formula |
C42H55N13O7
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| Molecular Weight |
853.986
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H55N13O7/c43-37(58)30-13-6-7-17-47-35(56)15-16-36(57)51-34(21-27-23-46-24-50-27)41(62)54-32(19-25-9-2-1-3-10-25)39(60)53-31(14-8-18-48-42(44)45)38(59)55-33(40(61)52-30)20-26-22-49-29-12-5-4-11-28(26)29/h1-5,9-12,22-24,30-34,49H,6-8,13-21H2,(H2,43,58)(H,46,50)(H,47,56)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,44,45,48)/t30-,31+,32-,33-,34+/m1/s1
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| InChIKey |
YDQIBTSSHWCIEQ-OHBKMZHCSA-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
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT01804, Melanocortin receptor 5