QUINPIROLE

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Synonyms
Molecule Category Free-form
UNII 20OP60125T
EPA CompTox DTXSID9048229
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 FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Smiles CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12
InChI
InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21N3
Molecular Weight 219.33
AlogP 2.47
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 31.92
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0

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 Dopamine receptor
- 25-4784 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 25-4784 - - -

Cross References

Resources Reference
CAS NUMBER 80373-22-4
ChEMBL CHEMBL240773
FDA SRS 20OP60125T
PubChem 54562
SureChEMBL SCHEMBL50905
CONTENTS