General Information of the Compound
| Compound ID |
CP0427529
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| Compound Name |
US10272079, Compound 101
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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)c1cccc(c1)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(61-26-34-73-38-40-75-36-28-63-79(69,70)51-22-18-49(19-23-51)77-57-53-16-5-3-12-45(53)43-55(57)65-30-7-1-8-31-65)47-14-11-15-48(42-47)60(68)62-27-35-74-39-41-76-37-29-64-80(71,72)52-24-20-50(21-25-52)78-58-54-17-6-4-13-46(54)44-56(58)66-32-9-2-10-33-66/h3-6,11-25,42,55-58,63-64H,1-2,7-10,26-41,43-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m0/s1
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| InChIKey |
LXWUWTOCIKJZKF-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