General Information of the Compound
| Compound ID |
CP0875556
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| Compound Name |
(E)-N-(diaminomethylene)-3-(4-(4-(N-(1-(4-(4-((E)-3-(diaminomethyleneamino)-2-methyl-3-oxoprop-1-enyl)-2,6-difluorophenoxy)phenylsulfonamido)-13,17-dioxo-3,6,9,15,21,25,28-heptaoxa-12,18-diazatriacontan-30-yl)sulfamoyl)phenoxy)-3,5-difluorophenyl)-2-methylacrylamide
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| Structure |
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| Formula |
C55H70F4N10O17S2
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| Molecular Weight |
1283.344
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| Canonical SMILES |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCCOCCNC(=O)COCC(=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/C55H70F4N10O17S2/c1-36(52(72)68-54(60)61)28-38-30-44(56)50(45(57)31-38)85-40-4-8-42(9-5-40)87(74,75)66-14-20-81-23-22-79-17-3-16-78-18-12-64-48(70)34-84-35-49(71)65-13-19-80-24-26-83-27-25-82-21-15-67-88(76,77)43-10-6-41(7-11-43)86-51-46(58)32-39(33-47(51)59)29-37(2)53(73)69-55(62)63/h4-11,28-33,66-67H,3,12-27,34-35H2,1-2H3,(H,64,70)(H,65,71)(H4,60,61,68,72)(H4,62,63,69,73)/b36-28+,37-29+
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| InChIKey |
CGGRIVOPRWGPPI-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