General Information of the Compound
| Compound ID |
CP0900804
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| Compound Name |
US9040663, 44
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| Structure |
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| Formula |
C49H69N17O10
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| Molecular Weight |
1056.2
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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#N)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
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| InChI |
InChI=1S/C49H69N17O10/c1-26(67)40-47(76)65-37(22-28-13-15-29(24-50)16-14-28)45(74)62-35(12-7-21-58-49(54)55)43(72)64-38(23-30-25-59-32-9-4-3-8-31(30)32)46(75)61-33(41(51)70)10-5-19-56-39(69)18-17-36(44(73)66-40)63-42(71)34(60-27(2)68)11-6-20-57-48(52)53/h3-4,8-9,13-16,25-26,33-38,40,59,67H,5-7,10-12,17-23H2,1-2H3,(H2,51,70)(H,56,69)(H,60,68)(H,61,75)(H,62,74)(H,63,71)(H,64,72)(H,65,76)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t26-,33+,34+,35+,36+,37-,38+,40+/m1/s1
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| InChIKey |
SCFPYFYOXUDQOP-KPBHERPMSA-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