General Information of the Compound
| Compound ID |
CP0867710
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| Compound Name |
US9040663, 35
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| Structure |
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| Formula |
C47H67ClN16O10
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| Molecular Weight |
1051.608
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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](CO)NC1=O
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| InChI |
InChI=1S/C47H67ClN16O10/c1-25(66)58-32(13-6-18-55-46(50)51)40(69)61-34-15-16-38(67)54-17-5-12-31(39(49)68)59-44(73)36(22-27-23-57-30-11-3-2-10-29(27)30)63-41(70)33(14-7-19-56-47(52)53)60-43(72)35(21-26-8-4-9-28(48)20-26)62-45(74)37(24-65)64-42(34)71/h2-4,8-11,20,23,31-37,57,65H,5-7,12-19,21-22,24H2,1H3,(H2,49,68)(H,54,67)(H,58,66)(H,59,73)(H,60,72)(H,61,69)(H,62,74)(H,63,70)(H,64,71)(H4,50,51,55)(H4,52,53,56)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
TXGKEAHPJFCNKT-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