ORGANON

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Search structure


Synonyms	Organon
Status
Molecule Category	UNKNOWN


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

Structure


InChI Key	HDTXDTWVQLQAMW-UHFFFAOYSA-N
Smiles	COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChI	InChI=1S/C26H35N3O3/c1-18(2)24(32-25-17-21(31-4)10-9-19(25)3)13-16-28-14-11-20(12-15-28)29-23-8-6-5-7-22(23)27-26(29)30/h5-10,17-18,20,24H,11-16H2,1-4H3,(H,27,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H35N3O3
Molecular Weight	437.58
AlogP	4.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	59.49
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity	Reference
Binding affinity towards human opioid receptor like 1 was determined by using [3H]nociceptin as radioligand expressed in Chinese hamster ovary (CHO) cells	Homo sapiens	4.0 nM
Binding affinity towards human opioid receptor mu 1 was determined by using [3H]diprenorphine as radioligand expressed in Chinese hamster ovary (CHO) cells	Homo sapiens	59.0 nM
Inhibitory concentration using mouse vas deferens (MVD) assay	Mus musculus	977.0 nM
Inhibitory concentration measured by cellular decreases in forskolin stimulated cAMP in CHO cells stably transfected with hORL1 receptor	Homo sapiens	38.0 nM
Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells	Homo sapiens	2.0 nM		Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells	Homo sapiens	4.0 nM		Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells	Homo sapiens	47.0 nM
Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells	Homo sapiens	34.0 nM		Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells	Homo sapiens	59.0 nM		Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells	Homo sapiens	109.0 nM
Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells	Homo sapiens	368.0 nM		Displacement of [3H]naltrindole from human DOP receptor expressed in deltaC6 cells	Homo sapiens	764.0 nM
Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue	Cavia porcellus	73.0 nM		Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue	Cavia porcellus	100.0 nM		Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue	Cavia porcellus	137.0 nM
Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs	Homo sapiens	43.0 nM		Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs	Homo sapiens	38.0 nM		Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs	Homo sapiens	677.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL427683
SureChEMBL	SCHEMBL7587425

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).