General Information of the Compound
| Compound ID |
CP0870723
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| Compound Name |
US9447148, 9.5
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| Structure |
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| Formula |
C46H62N14O8S2
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| Molecular Weight |
1003.226
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[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/C46H62N14O8S2/c1-3-4-14-32(54-26(2)61)40(63)59-38-24-70-69-23-37(44(67)56-34(39(47)62)19-28-21-52-31-15-9-8-13-30(28)31)60-41(64)33(16-10-17-51-46(48)49)55-42(65)35(18-27-11-6-5-7-12-27)57-43(66)36(58-45(38)68)20-29-22-50-25-53-29/h5-9,11-13,15,21-22,25,32-38,52H,3-4,10,14,16-20,23-24H2,1-2H3,(H2,47,62)(H,50,53)(H,54,61)(H,55,65)(H,56,67)(H,57,66)(H,58,68)(H,59,63)(H,60,64)(H4,48,49,51)/t32-,33-,34-,35+,36-,37-,38-/m0/s1
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| InChIKey |
NPGINHVVWSGMMV-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