General Information of the Compound
Compound ID
CP0419281
Compound Name
1-(6-Thiophen-2-yl-pyridin-2-yl)-[1,2,4]triazinan-3-one
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Structure
Formula
C12H12N4OS
Molecular Weight
260.322
Canonical SMILES
O=C1NCCN(N1)c1cccc(n1)-c1cccs1
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InChI
InChI=1S/C12H12N4OS/c17-12-13-6-7-16(15-12)11-5-1-3-9(14-11)10-4-2-8-18-10/h1-5,8H,6-7H2,(H2,13,15,17)
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InChIKey
UNVYWNDGHFZNSG-UHFFFAOYSA-N
Physicochemical Property
logP
1.8443
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
57.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 10539265
SID: 15565760
ChEMBL ID
CHEMBL129325
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 8200 nM
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