General Information of the Compound
| Compound ID |
CP0850385
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| Compound Name |
US9040663, 69
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| Structure |
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| Formula |
C48H68FN17O10
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| Molecular Weight |
1062.179
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C48H68FN17O10/c1-25(67)60-32(10-5-19-57-47(52)53)41(71)63-34-16-17-39(69)56-18-4-9-31(40(51)70)61-45(75)36(22-27-24-59-30-8-3-2-7-29(27)30)65-42(72)33(11-6-20-58-48(54)55)62-44(74)35(21-26-12-14-28(49)15-13-26)64-46(76)37(23-38(50)68)66-43(34)73/h2-3,7-8,12-15,24,31-37,59H,4-6,9-11,16-23H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,75)(H,62,74)(H,63,71)(H,64,76)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
ROTIMMRQYLIORG-VWUVXGKKSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor