General Information of the Compound
| Compound ID |
CP0900315
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| Compound Name |
US9040663, 107
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| Structure |
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| Formula |
C49H66N16O12
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| Molecular Weight |
1071.167
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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(=O)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/C49H66N16O12/c1-26(66)59-32(9-4-19-56-48(51)52)41(70)61-34-16-17-39(67)55-18-6-11-35(47(76)77)62-45(74)37(22-29-25-58-31-8-3-2-7-30(29)31)64-42(71)33(10-5-20-57-49(53)54)60-44(73)36(21-27-12-14-28(24-50)15-13-27)63-46(75)38(23-40(68)69)65-43(34)72/h2-3,7-8,12-15,25,32-38,58H,4-6,9-11,16-23H2,1H3,(H,55,67)(H,59,66)(H,60,73)(H,61,70)(H,62,74)(H,63,75)(H,64,71)(H,65,72)(H,68,69)(H,76,77)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
MALFYRSONIGZDV-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