General Information of the Compound
| Compound ID |
CP0494901
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| Compound Name |
US10272079, Compound 50
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| Structure |
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| Formula |
C57H79N7O12S2
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| Molecular Weight |
1118.43
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| Canonical SMILES |
CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1
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| InChI |
InChI=1S/C57H79N7O12S2/c1-62(42-54(65)58-24-32-71-36-38-73-34-26-60-77(67,68)48-20-16-46(17-21-48)75-56-50-14-6-4-12-44(50)40-52(56)63-28-8-2-9-29-63)43-55(66)59-25-33-72-37-39-74-35-27-61-78(69,70)49-22-18-47(19-23-49)76-57-51-15-7-5-13-45(51)41-53(57)64-30-10-3-11-31-64/h4-7,12-23,52-53,56-57,60-61H,2-3,8-11,24-43H2,1H3,(H,58,65)(H,59,66)/t52-,53-,56-,57-/m0/s1
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| InChIKey |
IEINEEDDPFHUAU-YDCGLCMXSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3