General Information of the Compound
| Compound ID |
CP0912592
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| Compound Name |
US9040663, 40
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| Structure |
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| Formula |
C50H69N17O10
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| Molecular Weight |
1068.211
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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]2C[C@@H](O)CN2C1=O
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| InChI |
InChI=1S/C50H69N17O10/c1-27(68)61-35(10-5-19-58-49(53)54)43(72)64-37-16-17-41(70)57-18-4-9-34(42(52)71)62-46(75)39(22-30-25-60-33-8-3-2-7-32(30)33)65-44(73)36(11-6-20-59-50(55)56)63-45(74)38(21-28-12-14-29(24-51)15-13-28)66-47(76)40-23-31(69)26-67(40)48(37)77/h2-3,7-8,12-15,25,31,34-40,60,69H,4-6,9-11,16-23,26H2,1H3,(H2,52,71)(H,57,70)(H,61,68)(H,62,75)(H,63,74)(H,64,72)(H,65,73)(H,66,76)(H4,53,54,58)(H4,55,56,59)/t31-,34+,35+,36+,37+,38-,39+,40+/m1/s1
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| InChIKey |
WMIJFYRFKZUVFF-YTUNTGISSA-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