General Information of the Compound
| Compound ID |
CP0399536
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| Compound Name |
US10272079, Compound 97
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| Structure |
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| Formula |
C52H68Cl2N6O12S2
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| Molecular Weight |
1104.186
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@@H]3[C@H](Cc4ccccc34)N3CCCCC3)cc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C52H68Cl2N6O12S2/c1-59-34-46(45-32-40(53)33-48(54)47(45)35-59)38-9-7-10-43(30-38)74(65,66)58-19-25-70-29-27-68-23-17-56-51(62)37-71-36-50(61)55-16-22-67-26-28-69-24-18-57-73(63,64)42-14-12-41(13-15-42)72-52-44-11-4-3-8-39(44)31-49(52)60-20-5-2-6-21-60/h3-4,7-15,30,32-33,46,49,52,57-58H,2,5-6,16-29,31,34-37H2,1H3,(H,55,61)(H,56,62)/t46-,49-,52-/m0/s1
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| InChIKey |
GILFWXCQUSABFE-JZAWHBJUSA-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