Structure

InChI Key FJNRUWDGCVDXLU-UHFFFAOYSA-N
Smile Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
InChI
InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21Cl2N3O4S
Molecular Weight 518.42
AlogP 7.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 1.516

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 83606
ChEMBL CHEMBL2107703
FDA SRS 8V4JGC8YRF
PubChem 51754
SureChEMBL SCHEMBL362708