General Information of the Compound
| Compound ID |
CP0389073
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| Compound Name |
US10272079, Compound 14
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| Structure |
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| Formula |
C58H78F4N12O18S2
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| Molecular Weight |
1371.454
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=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/C58H78F4N12O18S2/c1-39(53(75)73-55(63)64)33-41-35-47(59)51(48(60)36-41)91-43-3-7-45(8-4-43)93(79,80)71-15-21-87-27-31-89-29-25-85-19-13-69-57(77)67-11-17-83-23-24-84-18-12-68-58(78)70-14-20-86-26-30-90-32-28-88-22-16-72-94(81,82)46-9-5-44(6-10-46)92-52-49(61)37-42(38-50(52)62)34-40(2)54(76)74-56(65)66/h3-10,33-38,71-72H,11-32H2,1-2H3,(H2,67,69,77)(H2,68,70,78)(H4,63,64,73,75)(H4,65,66,74,76)/b39-33+,40-34+
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| InChIKey |
HJKKPYPUSSFTIC-CFTRLRGZSA-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