General Information of the Compound
| Compound ID |
CP0954861
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| Compound Name |
US9040663, 14
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| Structure |
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| Formula |
C49H70F3N17O9
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| Molecular Weight |
1098.203
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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](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C49H70F3N17O9/c1-26(70)63-33(13-6-20-60-47(55)56)41(73)66-35-15-16-39(71)59-19-5-12-32(40(54)72)64-46(78)38(24-28-25-62-31-11-3-2-10-30(28)31)69-42(74)34(14-7-21-61-48(57)58)65-45(77)37(68-44(76)36(17-18-53)67-43(35)75)23-27-8-4-9-29(22-27)49(50,51)52/h2-4,8-11,22,25,32-38,62H,5-7,12-21,23-24,53H2,1H3,(H2,54,72)(H,59,71)(H,63,70)(H,64,78)(H,65,77)(H,66,73)(H,67,75)(H,68,76)(H,69,74)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
UNUGBHUNONVSEZ-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