General Information of the Compound
| Compound ID |
CP0874171
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| Compound Name |
US8846601, 71
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| Structure |
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| Formula |
C49H71N17O10
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| Molecular Weight |
1058.216
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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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C49H71N17O10/c1-27(67)60-33(16-9-21-57-48(52)53)42(71)66-38-25-40(69)56-20-8-7-15-32(41(51)70)61-46(75)37(24-29-26-59-31-14-6-5-13-30(29)31)65-43(72)34(17-10-22-58-49(54)55)62-45(74)36(23-28-11-3-2-4-12-28)64-44(73)35(63-47(38)76)18-19-39(50)68/h2-6,11-14,26,32-38,59H,7-10,15-25H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,75)(H,62,74)(H,63,76)(H,64,73)(H,65,72)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t32-,33+,34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
PWVBXAIRJXQMCU-VEEPYNQNSA-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