General Information of the Compound
| Compound ID |
CP0870733
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| Compound Name |
US9447148, 9.21
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| Structure |
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| Formula |
C48H64N14O8
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| Molecular Weight |
965.13
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)CC2CCCC2)CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
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| InChI |
InChI=1S/C48H64N14O8/c49-42(65)37(23-30-25-55-33-14-7-6-13-32(30)33)60-45(68)36-18-20-53-40(63)17-16-35(57-41(64)22-29-11-4-5-12-29)44(67)62-39(24-31-26-52-27-56-31)47(70)61-38(21-28-9-2-1-3-10-28)46(69)58-34(43(66)59-36)15-8-19-54-48(50)51/h1-3,6-7,9-10,13-14,25-27,29,34-39,55H,4-5,8,11-12,15-24H2,(H2,49,65)(H,52,56)(H,53,63)(H,57,64)(H,58,69)(H,59,66)(H,60,68)(H,61,70)(H,62,67)(H4,50,51,54)/t34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
DYLFBHOZQPVNMC-LFSOJSGESA-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