((4AS,8AS)-4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)OCTAHYDROQUINOXALIN-1(2H)-YL)(5-BROMOFURAN-2-YL)METHANONE 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 FRGDMYZRAPGDCP-MOGJOVFKSA-N
Smiles Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5oc(Br)cc5
InChI
InChI=1S/C23H26BrN5O4.ClH/c1-31-18-11-13-14(12-19(18)32-2)26-23(27-21(13)25)29-10-9-28(15-5-3-4-6-16(15)29)22(30)17-7-8-20(24)33-17;/h7-8,11-12,15-16H,3-6,9-10H2,1-2H3,(H2,25,26,27);1H/t15-,16-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27BrClN5O4
Molecular Weight 552.85
AlogP 4.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 106.95
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

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
- - 58.88 0.309-3.47 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.309-3.47 -
Rattus norvegicus
- - 58.88 - -

Cross References

Resources Reference
ChEMBL CHEMBL2261605
PubChem 76330228
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