RIPASUDIL

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Search structure


Synonyms	Ripasudil
Status
Molecule Category	UNKNOWN
UNII	11978226XX


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QSKQVZWVLOIIEV-NSHDSACASA-N
Smiles	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChI	InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H18FN3O2S
Molecular Weight	323.39
AlogP	1.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	62.3
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP	Homo sapiens	3.8 nM
Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infected insect cells using long S6 kinase peptide as substrate by radiometric assay in presence of [32P]ATP and 200 uM ATP	Homo sapiens	197.0 nM
Inhibition of ROCK-catalysed MLC Thr18/Ser19 phosphorylation in rat A7r5 cells after 90 mins by ELISA	Rattus norvegicus	210.0 nM
Inhibition of ROCK1 (unknown origin)	Homo sapiens	51.0 nM
Inhibition of ROCK2 (unknown origin)	Homo sapiens	19.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	416.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	285.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	571.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	33.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.	Homo sapiens	83.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	2.65 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	7.07 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-5.547 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.21 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.3 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.21 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.3 %
Inhibition of ROCK2 (unknown origin)	Homo sapiens	19.0 nM
Inhibition of ROCK1 (unknown origin)	Homo sapiens	51.0 nM
Inhibition of N-terminal GST-fused human ROCK2 catalytic domain ( 1 to 553 residues) expressed in baculovirus expression system using Long S6 Kinase as substrate incubated for 90 mins by Kinase-Glo luminescent assay	Homo sapiens	19.0 nM
Inhibition of N-terminal GST-fused human ROCK1 catalytic domain ( 1 to 477 residues) expressed in baculovirus expression system using Long S6 Kinase as substrate incubated for 90 mins by Kinase-Glo luminescent assay	Homo sapiens	51.0 nM
Inhibition of ROCK2 (unknown origin)	Homo sapiens	20.0 nM
Inhibition of ROCK1 (unknown origin)	Homo sapiens	50.0 nM

Related Entries

Cross References

Resources	Reference
ChEBI	136046
ChEMBL	CHEMBL3426621
DrugBank	DB13165
DrugCentral	4938
FDA SRS	11978226XX
Guide to Pharmacology	10423
PubChem	9863672
SureChEMBL	SCHEMBL31542
ZINC	ZINC000003940873

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).