3-CARBOXAMIDO-8-CHLORO-2-(4-METHYLPIPERAZIN-1-YL)-4-OXO-4H-PYRIMIDO[2,1-B][1,3]BENZOTHIAZOLE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VFPSUSADAFJRBK-UHFFFAOYSA-N
Smiles CN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4cc(Cl)ccc34
InChI
InChI=1S/C16H16ClN5O2S/c1-20-4-6-21(7-5-20)14-12(13(18)23)15(24)22-10-3-2-9(17)8-11(10)25-16(22)19-14/h2-3,8H,4-7H2,1H3,(H2,18,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16ClN5O2S
Molecular Weight 377.85
AlogP 2.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 107.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- 0.000338 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.000338 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283390
PubChem 71577086
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