General Information of the Compound
| Compound ID |
CP0544453
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[2-[6-[8-[[N'-[3-(5-amino-1,3,4-thiadiazol-2-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 |
C56H75F9N10O11S2
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| Molecular Weight |
1299.391
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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)NCCCc2nnc(N)s2)\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)c2ccccc12
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| InChI |
InChI=1S/C50H72N10O5S2.3C2HF3O2/c1-49(2)40-26-16-17-28-42(40)59(35-21-22-37-67(63,64)65)43(49)29-12-9-11-27-41-38-24-14-15-25-39(38)50(3,4)60(41)36-20-10-13-30-44(61)53-32-18-7-5-6-8-19-33-55-48(62)56-46(51)54-34-23-31-45-57-58-47(52)66-45;3*3-2(4,5)1(6)7/h9,11-12,14-17,24-29H,5-8,10,13,18-23,30-37H2,1-4H3,(H7-,51,52,53,54,55,56,58,61,62,63,64,65);3*(H,6,7)
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| InChIKey |
JEFDFDSWFJMYGX-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