General Information of the Compound
Compound ID
CP0549060
Compound Name
2-phenyl-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
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Structure
Formula
C16H12N4O2S
Molecular Weight
324.365
Canonical SMILES
O=C(NNC(=O)c1ccccn1)c1csc(n1)-c1ccccc1
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InChI
InChI=1S/C16H12N4O2S/c21-14(12-8-4-5-9-17-12)19-20-15(22)13-10-23-16(18-13)11-6-2-1-3-7-11/h1-10H,(H,19,21)(H,20,22)
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InChIKey
DRRSPTNDKJUJPE-UHFFFAOYSA-N
Physicochemical Property
logP
2.2799
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
83.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 46523001
ChEMBL ID
CHEMBL4213411
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 = 5800 nM
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