PI-CLONIDINE

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Synonyms
Molecule Category Free-form
UNII JJ25E6L8H3
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 HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Smiles Clc1cc(I)cc(Cl)c1N=C2NCCN2
InChI
InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2IN3
Molecular Weight 355.99
AlogP 2.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.42
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - 0.0339 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 100000 -
Rattus norvegicus
- - - 0.0339 -

Cross References

Resources Reference
ChEMBL CHEMBL360803
FDA SRS JJ25E6L8H3
PubChem 4656
SureChEMBL SCHEMBL563884
ZINC ZINC02539822
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