General Information of the Compound
Compound ID
CP0897798
Compound Name
2,3-Diallyloxyterephthaldehyde-1,4-bis-guanylhydrazone dihydro dichloride
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Structure
Formula
C16H24Cl2N8O2
Molecular Weight
431.328
Canonical SMILES
C=CCOc1c(/C=N/NC(=N)N)ccc(/C=N/NC(=N)N)c1OCC=C.Cl.Cl
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InChI
InChI=1S/C16H22N8O2.2ClH/c1-3-7-25-13-11(9-21-23-15(17)18)5-6-12(10-22-24-16(19)20)14(13)26-8-4-2;;/h3-6,9-10H,1-2,7-8H2,(H4,17,18,23)(H4,19,20,24);2*1H/b21-9+,22-10+;;
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InChIKey
MFAUJOHNGZLLKF-DEXCEPPTSA-N
Physicochemical Property
logP
1.29374
Rotatable Bonds
10
Heavy Atom Count
28
Polar Areas
166.98
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
28

"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).

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PubChem ID
CID: 45263351
ChEMBL ID
CHEMBL537645
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03343, Toll-like receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 61400 nM
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