General Information of the Compound
| Compound ID |
CP0859360
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| Compound Name |
US9040663, 116
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| Structure |
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| Formula |
C49H68F3N17O10
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| Molecular Weight |
1112.186
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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(F)(F)F)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C49H68F3N17O10/c1-25(70)63-32(14-7-19-60-47(55)56)41(74)66-34-16-17-39(72)59-18-6-13-31(40(54)73)64-44(77)36(22-27-24-62-30-12-5-3-10-28(27)30)67-42(75)33(15-8-20-61-48(57)58)65-45(78)35(21-26-9-2-4-11-29(26)49(50,51)52)68-46(79)37(23-38(53)71)69-43(34)76/h2-5,9-12,24,31-37,62H,6-8,13-23H2,1H3,(H2,53,71)(H2,54,73)(H,59,72)(H,63,70)(H,64,77)(H,65,78)(H,66,74)(H,67,75)(H,68,79)(H,69,76)(H4,55,56,60)(H4,57,58,61)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
DNYQDGRNDXYRDY-VWUVXGKKSA-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