General Information of the Compound
| Compound ID |
CP0863128
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| Compound Name |
US9040663, 8
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| Structure |
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| Formula |
C48H71N17O10
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| Molecular Weight |
1046.205
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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(O)cc2)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C48H71N17O10/c1-26(66)59-33(10-5-21-56-47(51)52)41(70)62-35-16-17-39(68)55-20-4-9-32(40(50)69)60-46(75)38(24-28-25-58-31-8-3-2-7-30(28)31)65-42(71)34(11-6-22-57-48(53)54)61-45(74)37(23-27-12-14-29(67)15-13-27)64-44(73)36(18-19-49)63-43(35)72/h2-3,7-8,12-15,25,32-38,58,67H,4-6,9-11,16-24,49H2,1H3,(H2,50,69)(H,55,68)(H,59,66)(H,60,75)(H,61,74)(H,62,70)(H,63,72)(H,64,73)(H,65,71)(H4,51,52,56)(H4,53,54,57)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
VSVABBLUDNGFCZ-IQSCWYJSSA-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