General Information of the Compound
| Compound ID |
CP0438104
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| Compound Name |
US10272079, Compound 96
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| Structure |
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| Formula |
C52H68Cl2N6O11S2
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| Molecular Weight |
1088.187
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=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/C52H68Cl2N6O11S2/c1-59-36-46(45-34-40(53)35-48(54)47(45)37-59)38-9-7-10-43(32-38)73(65,66)58-21-27-70-31-29-68-25-19-56-51(62)17-16-50(61)55-18-24-67-28-30-69-26-20-57-72(63,64)42-14-12-41(13-15-42)71-52-44-11-4-3-8-39(44)33-49(52)60-22-5-2-6-23-60/h3-4,7-15,32,34-35,46,49,52,57-58H,2,5-6,16-31,33,36-37H2,1H3,(H,55,61)(H,56,62)/t46-,49-,52-/m0/s1
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| InChIKey |
JYVIVVSFUFMQFZ-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