NETARSUDIL DIMESYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII VL756B1K0U
Parent Compound: NETARSUDIL

Structure

InChI Key QQDRLKRHJOAQDC-FBHGDYMESA-N
Smiles CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1
InChI
InChI=1S/C28H27N3O3.2CH4O3S/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;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H35N3O9S2
Molecular Weight 645.76
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

Mechanism of Action Action Reference
Rho-associated protein kinase inhibitor INHIBITOR FDA

Target Conservation

Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 2
Organism : Homo sapiens
O75116 ENSG00000134318
Protein: Rho-associated protein kinase
Description: Rho-associated protein kinase 1
Organism : Homo sapiens
Q13464 ENSG00000067900

Cross References

Resources Reference
ChEMBL CHEMBL4594251
FDA SRS VL756B1K0U
SureChEMBL SCHEMBL16037872
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