General Information of the Compound
| Compound ID |
CP0487225
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| Compound Name |
US10272079, Compound 106
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| Structure |
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| Formula |
C81H111Cl6N13O15S3
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| Molecular Weight |
1815.774
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| Canonical SMILES |
CN(CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCCNC(=O)NCCOCCOCCN(C)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)S(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12
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| InChI |
InChI=1S/C81H111Cl6N13O15S3/c1-94-52-70(67-46-61(82)49-76(85)73(67)55-94)58-13-7-16-64(43-58)116(104,105)97(4)28-34-113-40-37-110-31-22-91-79(101)88-19-10-25-100(26-11-20-89-80(102)92-23-32-111-38-41-114-35-29-98(5)117(106,107)65-17-8-14-59(44-65)71-53-95(2)56-74-68(71)47-62(83)50-77(74)86)27-12-21-90-81(103)93-24-33-112-39-42-115-36-30-99(6)118(108,109)66-18-9-15-60(45-66)72-54-96(3)57-75-69(72)48-63(84)51-78(75)87/h7-9,13-18,43-51,70-72H,10-12,19-42,52-57H2,1-6H3,(H2,88,91,101)(H2,89,92,102)(H2,90,93,103)/t70-,71-,72-/m0/s1
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| InChIKey |
JIHITVNXCYIFQA-YREGAECOSA-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