(+)-CYCLAZOSIN

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII 2FH26454WF
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 XBRXTUGRUXGBPX-IRXDYDNUSA-N
Smiles COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[C@H]34)C(=O)c5occc5
InChI
InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27N5O4
Molecular Weight 437.49
AlogP 3.54
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 32.0

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
- - 16.6-138.04 0.135-18.62 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.135-12.3 -
Rattus norvegicus
- - 16.6-138.04 0.209-18.62 -

Cross References

Resources Reference
ChEMBL CHEMBL2261604
FDA SRS 2FH26454WF
PubChem 10252540
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