General Information of the Compound
| Compound ID |
CP0404358
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| Compound Name |
US10272079, Compound 99
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| Structure |
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| Formula |
C56H78N8O12S2
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| Molecular Weight |
1119.418
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| Canonical SMILES |
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1
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| InChI |
InChI=1S/C56H78N8O12S2/c65-55(59-25-33-71-37-39-73-35-27-61-77(67,68)47-19-15-45(16-20-47)75-53-49-13-3-1-11-43(49)41-51(53)63-29-7-8-30-63)57-23-5-6-24-58-56(66)60-26-34-72-38-40-74-36-28-62-78(69,70)48-21-17-46(18-22-48)76-54-50-14-4-2-12-44(50)42-52(54)64-31-9-10-32-64/h1-4,11-22,51-54,61-62H,5-10,23-42H2,(H2,57,59,65)(H2,58,60,66)/t51-,52-,53-,54-/m0/s1
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| InChIKey |
CPVSFQRRLBMAES-GQYFIECQSA-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