General Information of the Compound
| Compound ID |
CP0411218
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| Compound Name |
US10272079, Compound 31
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| Structure |
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| Formula |
C56H72F4N12O16S2
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| Molecular Weight |
1309.386
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)N2CCN(CC2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(Oc3c(F)cc(\C=C(/C)C(=O)N=C(N)N)cc3F)cc2)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C56H72F4N12O16S2/c1-37(51(73)69-53(61)62)31-39-33-45(57)49(46(58)34-39)87-41-3-7-43(8-4-41)89(77,78)67-13-21-83-25-29-85-27-23-81-19-11-65-55(75)71-15-17-72(18-16-71)56(76)66-12-20-82-24-28-86-30-26-84-22-14-68-90(79,80)44-9-5-42(6-10-44)88-50-47(59)35-40(36-48(50)60)32-38(2)52(74)70-54(63)64/h3-10,31-36,67-68H,11-30H2,1-2H3,(H,65,75)(H,66,76)(H4,61,62,69,73)(H4,63,64,70,74)/b37-31+,38-32+
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| InChIKey |
MHRFMUXUESQZJZ-CBSZVXRSSA-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