General Information of the Compound
| Compound ID |
CP0881744
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| Compound Name |
US9040663, 15
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| Structure |
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| Formula |
C49H73N17O9
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| Molecular Weight |
1044.233
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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(C)cc2)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C49H73N17O9/c1-27-13-15-29(16-14-27)24-38-46(74)62-35(12-7-23-58-49(54)55)43(71)66-39(25-30-26-59-32-9-4-3-8-31(30)32)47(75)61-33(41(51)69)10-5-21-56-40(68)18-17-36(44(72)64-37(19-20-50)45(73)65-38)63-42(70)34(60-28(2)67)11-6-22-57-48(52)53/h3-4,8-9,13-16,26,33-39,59H,5-7,10-12,17-25,50H2,1-2H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
CSIVLBODDQFIPR-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