General Information of the Compound
| Compound ID |
CP0434867
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| Compound Name |
US10272079, Compound 117
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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)c1ccc(cc1)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(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)55-23-19-53(20-24-55)83-61-57-13-5-3-11-51(57)47-59(61)69-31-7-1-8-32-69)49-15-17-50(18-16-49)64(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)56-25-21-54(22-26-56)84-62-58-14-6-4-12-52(58)48-60(62)70-33-9-2-10-34-70/h3-6,11-26,59-62,67-68H,1-2,7-10,27-48H2,(H,65,71)(H,66,72)/t59-,60-,61-,62-/m0/s1
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| InChIKey |
QXTNNWGFBDMUIX-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