EcoDrugPlus


Synonyms	Organon
Status
Molecule Category	Free-form

Synonyms

Organon

Status

Molecule Category

Free-form


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)

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)

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

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

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) Opioid receptor	-	38-677	-	2-764	-

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) Opioid receptor

38-677

2-764

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	-	-	73-137	-
Homo sapiens	-	38-677	-	2-764	-
Mus musculus	-	977	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Cavia porcellus

73-137

Homo sapiens

38-677

2-764

Mus musculus

977

Resources	Reference
ChEMBL	CHEMBL427683
SureChEMBL	SCHEMBL7587425

Resources

Reference

ChEMBL

CHEMBL427683

SureChEMBL

SCHEMBL7587425

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ORGANON

Structure

Physicochemical Descriptors

Pharmacology

Cross References