General Information of the Compound
| Compound ID |
CP0096571
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| Compound Name |
9-Benzyl-6-(3-guanidino-propyl)-3-(1H-indol-3-ylmethyl)-12-methyl-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 |
C39H53N11O7
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| Molecular Weight |
787.923
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| Canonical SMILES |
C[C@@H]1NC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C39H53N11O7/c1-23-35(54)49-30(20-24-10-3-2-4-11-24)37(56)48-29(15-9-19-44-39(41)42)36(55)50-31(21-25-22-45-27-13-6-5-12-26(25)27)38(57)47-28(34(40)53)14-7-8-18-43-32(51)16-17-33(52)46-23/h2-6,10-13,22-23,28-31,45H,7-9,14-21H2,1H3,(H2,40,53)(H,43,51)(H,46,52)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H4,41,42,44)/t23-,28+,29-,30+,31+/m0/s1
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| InChIKey |
XUTYIKZHTPPGMX-NPIMDBKXSA-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