General Information of the Compound
| Compound ID |
CP0911705
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| Compound Name |
US9040663, 42
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| Structure |
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| Formula |
C50H71N17O9
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| Molecular Weight |
1054.228
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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](C(C)C)NC1=O
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| InChI |
InChI=1S/C50H71N17O9/c1-27(2)41-48(76)66-38(23-29-14-16-30(25-51)17-15-29)46(74)63-36(13-8-22-59-50(55)56)44(72)65-39(24-31-26-60-33-10-5-4-9-32(31)33)47(75)62-34(42(52)70)11-6-20-57-40(69)19-18-37(45(73)67-41)64-43(71)35(61-28(3)68)12-7-21-58-49(53)54/h4-5,9-10,14-17,26-27,34-39,41,60H,6-8,11-13,18-24H2,1-3H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,74)(H,64,71)(H,65,72)(H,66,76)(H,67,73)(H4,53,54,58)(H4,55,56,59)/t34-,35-,36-,37-,38+,39-,41-/m0/s1
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| InChIKey |
WUDKHRNOVXFNLO-JIMFLNOUSA-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