General Information of the Compound
Compound ID
CP0477803
Compound Name
3-amino-N'-[4-(trifluoromethoxy)benzoyl]pyrazine-2-carbohydrazide
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Structure
Formula
C13H10F3N5O3
Molecular Weight
341.249
Canonical SMILES
Nc1nccnc1C(=O)NNC(=O)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C13H10F3N5O3/c14-13(15,16)24-8-3-1-7(2-4-8)11(22)20-21-12(23)9-10(17)19-6-5-18-9/h1-6H,(H2,17,19)(H,20,22)(H,21,23)
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InChIKey
DMKMNMKYTHHMAA-UHFFFAOYSA-N
Physicochemical Property
logP
1.0322
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
119.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 145964333
ChEMBL ID
CHEMBL4210840
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: PT02160, Toll-like receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 27000 nM
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