General Information of the Compound
| Compound ID |
CP0390024
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| Compound Name |
US10272079, Compound 81
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| Structure |
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| Formula |
C54H70Cl4N8O14S2
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| Molecular Weight |
1261.142
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(O)=O)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C54H70Cl4N8O14S2/c1-63-29-45(43-25-39(55)27-49(57)47(43)31-63)37-5-3-7-41(23-37)81(73,74)61-11-17-79-21-19-77-15-9-59-51(67)33-65(35-53(69)70)13-14-66(36-54(71)72)34-52(68)60-10-16-78-20-22-80-18-12-62-82(75,76)42-8-4-6-38(24-42)46-30-64(2)32-48-44(46)26-40(56)28-50(48)58/h3-8,23-28,45-46,61-62H,9-22,29-36H2,1-2H3,(H,59,67)(H,60,68)(H,69,70)(H,71,72)/t45-,46-/m0/s1
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| InChIKey |
HKZYQWDVAKLQCU-ZYBCLOSLSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3