General Information of the Compound
| Compound ID |
CP0966841
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| Compound Name |
US9447148, 9.19
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| Structure |
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| Formula |
C45H58N14O8
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| Molecular Weight |
923.049
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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)C2CC2)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/C45H58N14O8/c46-38(61)34(20-27-22-52-30-10-5-4-9-29(27)30)57-42(65)33-16-18-50-37(60)15-14-32(54-39(62)26-12-13-26)41(64)59-36(21-28-23-49-24-53-28)44(67)58-35(19-25-7-2-1-3-8-25)43(66)55-31(40(63)56-33)11-6-17-51-45(47)48/h1-5,7-10,22-24,26,31-36,52H,6,11-21H2,(H2,46,61)(H,49,53)(H,50,60)(H,54,62)(H,55,66)(H,56,63)(H,57,65)(H,58,67)(H,59,64)(H4,47,48,51)/t31-,32-,33-,34-,35+,36-/m0/s1
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| InChIKey |
BCYYSNXZIDIGEG-QLBHTZGESA-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