General Information of the Compound
| Compound ID |
CP0497760
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| Compound Name |
US10272079, Compound 98
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| Structure |
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| Formula |
C56H76N6O14S2
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| Molecular Weight |
1121.386
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| Canonical SMILES |
O[C@H]([C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1
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| InChI |
InChI=1S/C56H76N6O14S2/c63-51(55(65)57-23-31-71-35-37-73-33-25-59-77(67,68)45-19-15-43(16-20-45)75-53-47-13-5-3-11-41(47)39-49(53)61-27-7-1-8-28-61)52(64)56(66)58-24-32-72-36-38-74-34-26-60-78(69,70)46-21-17-44(18-22-46)76-54-48-14-6-4-12-42(48)40-50(54)62-29-9-2-10-30-62/h3-6,11-22,49-54,59-60,63-64H,1-2,7-10,23-40H2,(H,57,65)(H,58,66)/t49-,50-,51+,52+,53-,54-/m0/s1
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| InChIKey |
HDGZWIAEZJRQLN-OHAFZUPBSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3