General Information of the Compound
| Compound ID |
CP0904726
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| Compound Name |
US9040663, 41
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| Structure |
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| Formula |
C48H67N17O9
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| Molecular Weight |
1026.174
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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(C#N)cc2)NC(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C48H67N17O9/c1-26-41(69)64-37(22-28-13-15-29(24-49)16-14-28)45(73)62-35(12-7-21-57-48(53)54)44(72)65-38(23-30-25-58-32-9-4-3-8-31(30)32)46(74)61-33(40(50)68)10-5-19-55-39(67)18-17-36(42(70)59-26)63-43(71)34(60-27(2)66)11-6-20-56-47(51)52/h3-4,8-9,13-16,25-26,33-38,58H,5-7,10-12,17-23H2,1-2H3,(H2,50,68)(H,55,67)(H,59,70)(H,60,66)(H,61,74)(H,62,73)(H,63,71)(H,64,69)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t26-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
FXTNXXLRNCTZGN-DBQBJTBCSA-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