General Information of the Compound
| Compound ID |
CP0547101
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[2-[6-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-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 |
C58H78F9N9O11S2
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| Molecular Weight |
1312.43
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nc(N)sc1CCCN\C(N)=N\C(=O)NCCCCCCCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)c2ccccc2C1(C)C
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| InChI |
InChI=1S/C52H75N9O5S2.3C2HF3O2/c1-39-45(67-49(54)58-39)30-24-35-56-48(53)59-50(63)57-34-20-9-7-6-8-19-33-55-47(62)32-14-11-21-37-61-43(40-25-15-16-26-41(40)52(61,4)5)28-12-10-13-31-46-51(2,3)42-27-17-18-29-44(42)60(46)36-22-23-38-68(64,65)66;3*3-2(4,5)1(6)7/h10,12-13,15-18,25-29,31H,6-9,11,14,19-24,30,32-38H2,1-5H3,(H7-,53,54,55,56,57,58,59,62,63,64,65,66);3*(H,6,7)
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| InChIKey |
IJNOPYCGURZNHU-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