General Information of the Compound
| Compound ID |
CP0415047
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| Compound Name |
US10272079, Compound 100
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| Structure |
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| Formula |
C60H76N6O12S2
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| Molecular Weight |
1137.432
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| Canonical SMILES |
O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)c1ccc(cc1)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1
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| InChI |
InChI=1S/C60H76N6O12S2/c67-59(61-27-35-73-39-41-75-37-29-63-79(69,70)51-23-19-49(20-24-51)77-57-53-13-5-3-11-47(53)43-55(57)65-31-7-1-8-32-65)45-15-17-46(18-16-45)60(68)62-28-36-74-40-42-76-38-30-64-80(71,72)52-25-21-50(22-26-52)78-58-54-14-6-4-12-48(54)44-56(58)66-33-9-2-10-34-66/h3-6,11-26,55-58,63-64H,1-2,7-10,27-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m0/s1
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| InChIKey |
PVHNQCOEQQWUMS-FFWKYUIQSA-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