General Information of the Compound
| Compound ID |
CP0389173
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| Compound Name |
US10272079, Compound 116
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| Structure |
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| Formula |
C52H72Cl2N8O12S2
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| Molecular Weight |
1136.232
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| Canonical SMILES |
CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N(C)C)cc1
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| InChI |
InChI=1S/C52H72Cl2N8O12S2/c1-61(2)47-33-37-7-9-39(53)35-45(37)49(47)73-41-11-15-43(16-12-41)75(65,66)59-23-27-71-31-29-69-25-21-57-51(63)55-19-5-6-20-56-52(64)58-22-26-70-30-32-72-28-24-60-76(67,68)44-17-13-42(14-18-44)74-50-46-36-40(54)10-8-38(46)34-48(50)62(3)4/h7-18,35-36,47-50,59-60H,5-6,19-34H2,1-4H3,(H2,55,57,63)(H2,56,58,64)/t47-,48-,49-,50-/m0/s1
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| InChIKey |
OJQHQFRKWKEPCP-SIAPTGDMSA-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