OLODANRIGAN

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Search structure


Synonyms	EMA-401 EMA401 Ema401 Olodanrigan PD-126055
Status
Molecule Category	UNKNOWN
UNII	P0FN522VTO


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

Structure


InChI Key	GHBCIXGRCZIPNQ-MHZLTWQESA-N
Smiles	COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChI	InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C32H29NO5
Molecular Weight	507.59
AlogP	5.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	76.07
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	38.0

Bioactivity

Mechanism of Action	Action	Reference
Angiotensin II type 2 (AT-2) receptor antagonist	ANTAGONIST	Other PubMed


Protein: Angiotensin II type 2 (AT-2) receptor Description: Type-2 angiotensin II receptor Organism : Homo sapiens P50052 ENSG00000180772

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor	-	1-1	-	40	-

Assay Description	Organism	Bioactivity	Reference
Inhibitory activity was evaluated against Angiotensin II receptor, type 2	Oryctolagus cuniculus	0.6 nM
In vitro binding affinity of compound was measured against angiotensin II (AT2) receptor	None	0.58 nM
Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 receptor expressed in African green monkey COS7 cells after 24 hrs	Rattus norvegicus	409.0 nM
Binding affinity to type-2 angiotensin-2 receptor (unknown origin)	Homo sapiens	39.5 nM
Inhibition of human AT1 receptor	Homo sapiens	39.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	17.36 %
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	-0.18 %		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	-0.18 %

Cross References

Resources	Reference
ChEMBL	CHEMBL34124
DrugBank	DB16266
FDA SRS	P0FN522VTO
Guide to Pharmacology	8374
PubChem	9937291
SureChEMBL	SCHEMBL421411
ZINC	ZINC000001483494

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).