General Information of the Compound
| Compound ID |
CP0868834
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| Compound Name |
US9040663, 106
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| Structure |
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| Formula |
C49H67N17O11
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| Molecular Weight |
1070.183
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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](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C49H67N17O11/c1-26(67)60-33(10-5-19-57-48(52)53)42(72)63-35-16-17-39(68)56-18-4-9-32(41(51)71)61-46(76)37(22-29-25-59-31-8-3-2-7-30(29)31)65-43(73)34(11-6-20-58-49(54)55)62-45(75)36(21-27-12-14-28(24-50)15-13-27)64-47(77)38(23-40(69)70)66-44(35)74/h2-3,7-8,12-15,25,32-38,59H,4-6,9-11,16-23H2,1H3,(H2,51,71)(H,56,68)(H,60,67)(H,61,76)(H,62,75)(H,63,72)(H,64,77)(H,65,73)(H,66,74)(H,69,70)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
UOUSBBGCUMCZEG-WXGGJXKYSA-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