General Information of the Compound
Compound ID
CP0920980
Compound Name
2-[4-({[amino(imino)methyl]hydrazono}methyl)-2,3-dihydroxybenzylidene]hydrazinecarboximidamide dihydrochloride
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Structure
Formula
C10H16Cl2N8O2
Molecular Weight
351.198
Canonical SMILES
Cl.Cl.N=C(N)N/N=C/c1ccc(/C=N/NC(=N)N)c(O)c1O
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InChI
InChI=1S/C10H14N8O2.2ClH/c11-9(12)17-15-3-5-1-2-6(8(20)7(5)19)4-16-18-10(13)14;;/h1-4,19-20H,(H4,11,12,17)(H4,13,14,18);2*1H/b15-3+,16-4+;;
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InChIKey
XZTACSXHMZGOLU-APRSGQKDSA-N
Physicochemical Property
logP
-0.42466
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
188.98
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 136179590
ChEMBL ID
CHEMBL535159
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 = 59100 nM
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