General Information of the Compound
| Compound ID |
CP0559536
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[2-[6-[8-[[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octylamino]-6-oxohexyl]-3,3-dimethylisoindol-2-ium-1-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C57H76F9N9O11S
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| Molecular Weight |
1266.336
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)N(CCCCCC(=O)NCCCCCCCCNC(=O)\N=C(/N)NCCCc2c[nH]cn2)\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)c2ccccc12
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| InChI |
InChI=1S/C51H73N9O5S.3C2HF3O2/c1-50(2)43-27-16-17-29-45(43)59(35-21-22-37-66(63,64)65)46(50)30-12-9-11-28-44-41-25-14-15-26-42(41)51(3,4)60(44)36-20-10-13-31-47(61)54-32-18-7-5-6-8-19-33-56-49(62)58-48(52)55-34-23-24-40-38-53-39-57-40;3*3-2(4,5)1(6)7/h9,11-12,14-17,25-30,38-39H,5-8,10,13,18-24,31-37H2,1-4H3,(H6-,52,53,54,55,56,57,58,61,62,63,64,65);3*(H,6,7)
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| InChIKey |
WEPGJMXWRRRSSK-UHFFFAOYSA-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: PT01357, Histamine H2 receptor
Cell-based Assay