General Information of the Compound
| Compound ID |
CP0870722
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| Compound Name |
US9447148, 9.4
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| Structure |
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| Formula |
C47H63N15O9
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| Molecular Weight |
982.117
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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/C47H63N15O9/c1-3-4-14-32(56-26(2)63)41(66)61-37-21-39(64)54-24-38(46(71)58-34(40(48)65)19-28-22-53-31-15-9-8-13-30(28)31)62-42(67)33(16-10-17-52-47(49)50)57-43(68)35(18-27-11-6-5-7-12-27)59-44(69)36(60-45(37)70)20-29-23-51-25-55-29/h5-9,11-13,15,22-23,25,32-38,53H,3-4,10,14,16-21,24H2,1-2H3,(H2,48,65)(H,51,55)(H,54,64)(H,56,63)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,66)(H,62,67)(H4,49,50,52)/t32-,33-,34-,35+,36-,37-,38-/m0/s1
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| InChIKey |
DPEZXMTVBASLMO-QAOZGKSNSA-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