General Information of the Compound
| Compound ID |
CP0866052
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| Compound Name |
US9040663, 109
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| Structure |
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| Formula |
C50H68N16O12
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| Molecular Weight |
1085.194
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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](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C50H68N16O12/c1-27(67)60-33(9-4-21-57-49(52)53)42(71)62-35-16-18-40(68)56-20-6-11-37(48(77)78)64-47(76)39(24-30-26-59-32-8-3-2-7-31(30)32)66-43(72)34(10-5-22-58-50(54)55)61-46(75)38(23-28-12-14-29(25-51)15-13-28)65-45(74)36(63-44(35)73)17-19-41(69)70/h2-3,7-8,12-15,26,33-39,59H,4-6,9-11,16-24H2,1H3,(H,56,68)(H,60,67)(H,61,75)(H,62,71)(H,63,73)(H,64,76)(H,65,74)(H,66,72)(H,69,70)(H,77,78)(H4,52,53,57)(H4,54,55,58)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
WRBOVXPXWYUKHO-OFDRTADWSA-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