General Information of the Compound
| Compound ID |
CP0953530
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| Compound Name |
US9040663, 61
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| Structure |
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| Formula |
C47H68ClN17O9
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| Molecular Weight |
1050.624
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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](Cc2cccc(Cl)c2)NC(=O)[C@H](CN)NC1=O
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| InChI |
InChI=1S/C47H68ClN17O9/c1-25(66)59-32(13-6-18-56-46(51)52)40(69)62-34-15-16-38(67)55-17-5-12-31(39(50)68)60-44(73)36(22-27-24-58-30-11-3-2-10-29(27)30)64-41(70)33(14-7-19-57-47(53)54)61-43(72)35(21-26-8-4-9-28(48)20-26)63-45(74)37(23-49)65-42(34)71/h2-4,8-11,20,24,31-37,58H,5-7,12-19,21-23,49H2,1H3,(H2,50,68)(H,55,67)(H,59,66)(H,60,73)(H,61,72)(H,62,69)(H,63,74)(H,64,70)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
OLKZRPFXLZQEOU-VWUVXGKKSA-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