General Information of the Compound
| Compound ID |
CP0940773
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| Compound Name |
US9040663, 110
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| Structure |
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| Formula |
C50H73N17O10
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| Molecular Weight |
1072.243
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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](Cc2ccccc2C)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C50H73N17O10/c1-27-10-3-4-11-29(27)24-38-48(77)63-35(16-9-23-59-50(55)56)44(73)67-39(25-30-26-60-32-13-6-5-12-31(30)32)47(76)62-33(42(52)71)14-7-21-57-41(70)20-18-37(45(74)64-36(46(75)66-38)17-19-40(51)69)65-43(72)34(61-28(2)68)15-8-22-58-49(53)54/h3-6,10-13,26,33-39,60H,7-9,14-25H2,1-2H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,76)(H,63,77)(H,64,74)(H,65,72)(H,66,75)(H,67,73)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
RLQHLELPSPEDPJ-OFDRTADWSA-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