ODELEPRAN

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Search structure


Synonyms	LY-2196044 LY2196044 Ly2196044 Odelepran Ondelopran
Status
Molecule Category	UNKNOWN
UNII	4VZT670SD9


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

Structure


InChI Key	QWNDOCKIKKQJNN-UHFFFAOYSA-N
Smiles	NC(=O)c1ccc(Oc2ccc(CNCCC3CCOCC3)cc2F)nc1
InChI	InChI=1S/C20H24FN3O3/c21-17-11-15(12-23-8-5-14-6-9-26-10-7-14)1-3-18(17)27-19-4-2-16(13-24-19)20(22)25/h1-4,11,13-14,23H,5-10,12H2,(H2,22,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H24FN3O3
Molecular Weight	373.43
AlogP	3.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	86.47
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Opioid receptors; mu/kappa/delta antagonist	ANTAGONIST	PubMed


Protein: Opioid receptors; mu/kappa/delta Description: Mu-type opioid receptor Organism : Homo sapiens P35372 ENSG00000112038











Protein: Opioid receptors; mu/kappa/delta Description: Delta-type opioid receptor Organism : Homo sapiens P41143 ENSG00000116329










Protein: Opioid receptors; mu/kappa/delta Description: Kappa-type opioid receptor Organism : Homo sapiens P41145 ENSG00000082556

Cross References

Resources	Reference
ChEMBL	CHEMBL2103878
DrugBank	DB12585
FDA SRS	4VZT670SD9
SureChEMBL	SCHEMBL1533189
ZINC	ZINC000038910715

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).