General Information of the Compound
| Compound ID |
CP0949179
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| Compound Name |
US9040663, 81
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| Structure |
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| Formula |
C50H70N18O10
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| Molecular Weight |
1083.226
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| Canonical SMILES |
CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CC(=O)NCCCC[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](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C50H70N18O10/c1-27(69)62-34(11-6-20-59-49(54)55)43(73)68-39-24-41(71)58-19-5-4-10-33(42(53)72)63-47(77)38(23-30-26-61-32-9-3-2-8-31(30)32)67-44(74)35(12-7-21-60-50(56)57)64-46(76)37(22-28-13-15-29(25-51)16-14-28)66-45(75)36(65-48(39)78)17-18-40(52)70/h2-3,8-9,13-16,26,33-39,61H,4-7,10-12,17-24H2,1H3,(H2,52,70)(H2,53,72)(H,58,71)(H,62,69)(H,63,77)(H,64,76)(H,65,78)(H,66,75)(H,67,74)(H,68,73)(H4,54,55,59)(H4,56,57,60)/t33-,34+,35-,36-,37+,38-,39-/m0/s1
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| InChIKey |
DHPIABOTPMRBCT-XEWKBQCISA-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