ISOMETAMIDIUM

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Synonyms
Molecule Category Free-form
UNII S9HA0WUW3H
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 UGKOYGZYLRKTJH-UHFFFAOYSA-O
Smiles CC[n+]1c(c2ccccc2)c3cc(NN=Nc4cccc(c4)C(=N)N)ccc3c5ccc(N)cc15
InChI
InChI=1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N7
Molecular Weight 460.55
AlogP 5.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 116.52
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 19054607.18 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19054607.18 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2111043
FDA SRS S9HA0WUW3H
PubChem 72452
SureChEMBL SCHEMBL913500
CONTENTS