General Information of the Compound
| Compound ID |
CP0866646
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| Compound Name |
US9040663, 32
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| Structure |
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| Formula |
C48H69ClN16O10
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| Molecular Weight |
1065.635
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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](Cc2ccccc2Cl)NC(=O)[C@H]([C@@H](C)O)NC1=O
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| InChI |
InChI=1S/C48H69ClN16O10/c1-25(66)39-46(75)64-36(22-27-10-3-5-12-30(27)49)45(74)61-34(16-9-21-57-48(53)54)42(71)63-37(23-28-24-58-31-13-6-4-11-29(28)31)44(73)60-32(40(50)69)14-7-19-55-38(68)18-17-35(43(72)65-39)62-41(70)33(59-26(2)67)15-8-20-56-47(51)52/h3-6,10-13,24-25,32-37,39,58,66H,7-9,14-23H2,1-2H3,(H2,50,69)(H,55,68)(H,59,67)(H,60,73)(H,61,74)(H,62,70)(H,63,71)(H,64,75)(H,65,72)(H4,51,52,56)(H4,53,54,57)/t25-,32+,33+,34+,35+,36-,37+,39+/m1/s1
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| InChIKey |
OECQYHIMZCIJFT-YIPHECOHSA-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