General Information of the Compound
| Compound ID |
CP0861338
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| Compound Name |
US9040663, 10
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| Structure |
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| Formula |
C48H70FN17O9
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| Molecular Weight |
1048.196
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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](Cc2cccc(F)c2)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C48H70FN17O9/c1-26(67)60-33(13-6-20-57-47(52)53)41(70)63-35-15-16-39(68)56-19-5-12-32(40(51)69)61-46(75)38(24-28-25-59-31-11-3-2-10-30(28)31)66-42(71)34(14-7-21-58-48(54)55)62-45(74)37(23-27-8-4-9-29(49)22-27)65-44(73)36(17-18-50)64-43(35)72/h2-4,8-11,22,25,32-38,59H,5-7,12-21,23-24,50H2,1H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
AWOIGQXOOIHLJT-IQSCWYJSSA-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