3-CARBOXAMIDO-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 AULXTWNLHMVGBY-UHFFFAOYSA-N
Smiles CN1CCN(CC1)C2=C(C(=O)N)C(=O)N3C(=N2)Sc4ccccc34
InChI
InChI=1S/C16H17N5O2S/c1-19-6-8-20(9-7-19)14-12(13(17)22)15(23)21-10-4-2-3-5-11(10)24-16(21)18-14/h2-5H,6-9H2,1H3,(H2,17,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17N5O2S
Molecular Weight 343.4
AlogP 1.65
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 24.0

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
- 0.000498 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.000498 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283395
PubChem 71577082
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