General Information of the Compound
| Compound ID |
CP0474709
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| Compound Name |
US10179804, Example 162
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| Structure |
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| Formula |
C50H70N16O10
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| Molecular Weight |
1055.212
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C50H70N16O10/c1-28(67)60-33(16-9-21-58-49(53)54)43(71)61-34-15-7-8-20-57-41(69)27-36(42(52)70)63-47(75)38(25-30-18-19-31-13-5-6-14-32(31)23-30)64-45(73)35(17-10-22-59-50(55)56)62-46(74)37(24-29-11-3-2-4-12-29)65-48(76)39(26-40(51)68)66-44(34)72/h2-6,11-14,18-19,23,33-39H,7-10,15-17,20-22,24-27H2,1H3,(H2,51,68)(H2,52,70)(H,57,69)(H,60,67)(H,61,71)(H,62,74)(H,63,75)(H,64,73)(H,65,76)(H,66,72)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
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| InChIKey |
KOMGNGDDTPNSKC-PDBPWWFNSA-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