3-BUTYL-1-[3-(DIETHYLAMINO)PROPYL]QUINAZOLINE-2,4(1H,3H)-DIONE HYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 RGPUJJVFUUHJLR-UHFFFAOYSA-N
Smiles Cl.CCCCN1C(=O)N(CCCN(CC)CC)c2ccccc2C1=O
InChI
InChI=1S/C19H29N3O2.ClH/c1-4-7-14-22-18(23)16-11-8-9-12-17(16)21(19(22)24)15-10-13-20(5-2)6-3;/h8-9,11-12H,4-7,10,13-15H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H30ClN3O2
Molecular Weight 367.91
AlogP 3.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 43.86
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- - - - 9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 9

Cross References

Resources Reference
ChEMBL CHEMBL2237347
PubChem 76326235
CONTENTS