General Information of the Compound
| Compound ID |
CP0875164
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| Compound Name |
N-(diaminomethylene)-3-[4-[4-[2-[2-[2-[2-[[2-[[2-[2-[2-[2-[2-[[4-[2,6-difluoro-4-[3-guanidino-2-methyl-3-oxo-prop-1-enyl]phenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxo-ethyl]-methyl-amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluoro-phenyl]-2-methyl-prop-2-enamide
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| Structure |
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| Formula |
C55H71F4N11O16S2
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| Molecular Weight |
1282.36
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| Canonical SMILES |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(C)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
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| InChI |
InChI=1S/C55H71F4N11O16S2/c1-36(52(73)68-54(60)61)28-38-30-44(56)50(45(57)31-38)85-40-4-8-42(9-5-40)87(75,76)66-14-18-81-22-26-83-24-20-79-16-12-64-48(71)34-70(3)35-49(72)65-13-17-80-21-25-84-27-23-82-19-15-67-88(77,78)43-10-6-41(7-11-43)86-51-46(58)32-39(33-47(51)59)29-37(2)53(74)69-55(62)63/h4-11,28-33,66-67H,12-27,34-35H2,1-3H3,(H,64,71)(H,65,72)(H4,60,61,68,73)(H4,62,63,69,74)/b36-28+,37-29+
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| InChIKey |
FIXIQTGLJCQVQX-AQLKTEAHSA-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