General Information of the Compound
| Compound ID |
CP0434880
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| Compound Name |
US10272079, Compound 15
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| Structure |
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| Formula |
C54H68F4N10O17S2
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| Molecular Weight |
1269.317
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| Canonical SMILES |
C\C(=C/c1cc(F)c(Oc2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)COCC(=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/C54H68F4N10O17S2/c1-35(51(71)67-53(59)60)27-37-29-43(55)49(44(56)30-37)84-39-3-7-41(8-4-39)86(73,74)65-13-17-79-21-25-81-23-19-77-15-11-63-47(69)33-83-34-48(70)64-12-16-78-20-24-82-26-22-80-18-14-66-87(75,76)42-9-5-40(6-10-42)85-50-45(57)31-38(32-46(50)58)28-36(2)52(72)68-54(61)62/h3-10,27-32,65-66H,11-26,33-34H2,1-2H3,(H,63,69)(H,64,70)(H4,59,60,67,71)(H4,61,62,68,72)/b35-27+,36-28+
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| InChIKey |
GHQYKAJIBVMCEJ-JEVCVBCSSA-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