General Information of the Compound
| Compound ID |
CP0411224
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| Compound Name |
US10272079, Compound 118
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| Structure |
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| Formula |
C64H84N6O14S2
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| Molecular Weight |
1225.538
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| Canonical SMILES |
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)c1cccc(c1)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1
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| InChI |
InChI=1S/C64H84N6O14S2/c71-63(65-26-34-77-38-42-81-44-40-79-36-28-67-85(73,74)55-22-18-53(19-23-55)83-61-57-16-5-3-12-49(57)47-59(61)69-30-7-1-8-31-69)51-14-11-15-52(46-51)64(72)66-27-35-78-39-43-82-45-41-80-37-29-68-86(75,76)56-24-20-54(21-25-56)84-62-58-17-6-4-13-50(58)48-60(62)70-32-9-2-10-33-70/h3-6,11-25,46,59-62,67-68H,1-2,7-10,26-45,47-48H2,(H,65,71)(H,66,72)/t59-,60-,61-,62-/m0/s1
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| InChIKey |
UQPFBTSJQIOQDK-YYHFWCTESA-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