RIMEXOLONE

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Search structure


Trade Names	VEXOL
Synonyms	ORG 6216 ORG-6216 Rimexolon Rimexolone Vexol
Status
Molecule Category	UNKNOWN
ATC	H02AB12 S01BA13
UNII	O7M2E4264D


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

Structure


InChI Key	QTTRZHGPGKRAFB-OOKHYKNYSA-N
Smiles	CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI	InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H34O3
Molecular Weight	370.53
AlogP	4.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Glucocorticoid receptor agonist	AGONIST	PubMed


Protein: Glucocorticoid receptor Description: Glucocorticoid receptor Organism : Homo sapiens P04150 ENSG00000113580

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 2	400-4000	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Activation of PXR in human cryopreserved hepatocytes assessed as induction of CYP3A4	Homo sapiens	400.0 nM
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis	Rattus norvegicus	680.0 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	0.55 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	2.789 %
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	0.15 %		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	0.15 %

Related Entries

Cross References

Resources	Reference
ChEBI	135566
ChEMBL	CHEMBL1200617
DrugBank	DB00896
DrugCentral	2384
FDA SRS	O7M2E4264D
Guide to Pharmacology	7099
PubChem	5311412
SureChEMBL	SCHEMBL445300
ZINC	ZINC000003945984

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).