General Information of the Compound
| Compound ID |
CP0911418
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| Compound Name |
US9447148, 9.9
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| Structure |
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| Formula |
C51H68N14O9
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| Molecular Weight |
1021.194
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C51H68N14O9/c1-3-4-18-36(59-30(2)66)45(69)61-38-20-21-43(67)56-24-22-39(48(72)63-40(44(52)68)26-33-16-10-15-32-14-8-9-17-35(32)33)62-46(70)37(19-11-23-57-51(53)54)60-49(73)41(25-31-12-6-5-7-13-31)64-50(74)42(65-47(38)71)27-34-28-55-29-58-34/h5-10,12-17,28-29,36-42H,3-4,11,18-27H2,1-2H3,(H2,52,68)(H,55,58)(H,56,67)(H,59,66)(H,60,73)(H,61,69)(H,62,70)(H,63,72)(H,64,74)(H,65,71)(H4,53,54,57)/t36-,37-,38-,39-,40+,41+,42-/m0/s1
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| InChIKey |
ZSRGOYOFHLLWGA-NZIDWUPYSA-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