NETARSUDIL

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Synonyms
Status
Molecule Category Free-form
ATC S01EX05
UNII W6I5QDT7QI

Structure

InChI Key OURRXQUGYQRVML-AREMUKBSSA-N
Smiles Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChI
InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27N3O3
Molecular Weight 453.54
AlogP 4.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 94.31
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 11.2-32.6 - 4.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 11.2-32.6 - 4.2 -

Cross References

Resources Reference
ChEMBL CHEMBL4594250
DrugCentral 5269
FDA SRS W6I5QDT7QI
Guide to Pharmacology 9322
PubChem 66599893
SureChEMBL SCHEMBL16036278
ZINC ZINC000113149554
CONTENTS