General Information of the Compound
| Compound ID |
CP0894653
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| Compound Name |
US9040663, 64
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| Structure |
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| Formula |
C49H69FN16O10
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| Molecular Weight |
1061.191
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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](Cc2ccccc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
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| InChI |
InChI=1S/C49H69FN16O10/c1-26(67)60-34(14-7-19-57-48(52)53)42(71)63-36-16-17-40(69)56-18-6-13-33(41(51)70)61-44(73)38(22-28-24-59-32-12-5-3-10-30(28)32)64-43(72)35(15-8-20-58-49(54)55)62-45(74)37(21-27-9-2-4-11-31(27)50)65-46(75)39-23-29(68)25-66(39)47(36)76/h2-5,9-12,24,29,33-39,59,68H,6-8,13-23,25H2,1H3,(H2,51,70)(H,56,69)(H,60,67)(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,65,75)(H4,52,53,57)(H4,54,55,58)/t29-,33+,34+,35+,36+,37-,38+,39+/m1/s1
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| InChIKey |
QECBRZQFCKLWKS-KMEHDSKSSA-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