1-(5-((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)DECAHYDROQUINOXALINE-1-CARBONYL)FURAN-2-YL)ETHANONE 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 OPWUDKHNJTZQCL-APTPAJQOSA-N
Smiles Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5oc(cc5)C(=O)C
InChI
InChI=1S/C25H29N5O5.ClH/c1-14(31)19-8-9-20(35-19)24(32)29-10-11-30(18-7-5-4-6-17(18)29)25-27-16-13-22(34-3)21(33-2)12-15(16)23(26)28-25;/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,26,27,28);1H/t17-,18-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30ClN5O5
Molecular Weight 515.99
AlogP 3.57
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 124.02
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 35.0

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 Adrenergic receptor
- - 213.8 1.38-25.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.38-25.7 -
Rattus norvegicus
- - 213.8 - -

Cross References

Resources Reference
ChEMBL CHEMBL2261608
PubChem 76326561
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