General Information of the Compound
| Compound ID |
CP0954249
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| Compound Name |
US9040663, 6
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| Structure |
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| Formula |
C49H70N18O9
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| Molecular Weight |
1055.216
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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#N)c2)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C49H70N18O9/c1-27(68)61-34(13-6-20-58-48(53)54)42(71)64-36-15-16-40(69)57-19-5-12-33(41(52)70)62-47(76)39(24-30-26-60-32-11-3-2-10-31(30)32)67-43(72)35(14-7-21-59-49(55)56)63-46(75)38(23-28-8-4-9-29(22-28)25-51)66-45(74)37(17-18-50)65-44(36)73/h2-4,8-11,22,26,33-39,60H,5-7,12-21,23-24,50H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,76)(H,63,75)(H,64,71)(H,65,73)(H,66,74)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
YYXKYIYEADPIBB-OFDRTADWSA-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