General Information of the Compound
| Compound ID |
CP0896490
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| Compound Name |
US9040663, 72
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| Structure |
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| Formula |
C49H71N17O10
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| Molecular Weight |
1058.216
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[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)c2)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C49H71N17O10/c1-26-9-5-10-28(21-26)22-36-45(74)63-35(15-8-20-58-49(54)55)43(72)65-37(23-29-25-59-31-12-4-3-11-30(29)31)46(75)61-32(41(51)70)16-17-40(69)56-18-6-14-34(44(73)66-38(24-39(50)68)47(76)64-36)62-42(71)33(60-27(2)67)13-7-19-57-48(52)53/h3-5,9-12,21,25,32-38,59H,6-8,13-20,22-24H2,1-2H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,75)(H,62,71)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
SSEZBSMMOSXSPY-WXGGJXKYSA-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