General Information of the Compound
| Compound ID |
CP0389179
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| Compound Name |
US10272079, Compound 5
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| Structure |
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| Formula |
C54H68F4N10O18S2
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| Molecular Weight |
1285.316
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)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/C54H68F4N10O18S2/c1-33(49(71)67-53(59)60)27-35-29-41(55)47(42(56)30-35)85-37-3-7-39(8-4-37)87(75,76)65-13-17-81-21-25-83-23-19-79-15-11-63-51(73)45(69)46(70)52(74)64-12-16-80-20-24-84-26-22-82-18-14-66-88(77,78)40-9-5-38(6-10-40)86-48-43(57)31-36(32-44(48)58)28-34(2)50(72)68-54(61)62/h3-10,27-32,45-46,65-66,69-70H,11-26H2,1-2H3,(H,63,73)(H,64,74)(H4,59,60,67,71)(H4,61,62,68,72)/b33-27+,34-28+/t45-,46-/m1/s1
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| InChIKey |
DIDFVKCTQYVLNJ-YILNNFLVSA-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