EcoDrugPlus


Synonyms	Adl-5859
Status
Molecule Category	Free-form
UNII	FA554TW3UP

Synonyms

Adl-5859

Status

Molecule Category

Free-form

UNII

FA554TW3UP


InChI Key	OPIKUXLJQFYMSC-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1
InChI	InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3

InChI Key

OPIKUXLJQFYMSC-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1

InChI

InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3

Property Name	Value
Molecular Formula	C24H28N2O3
Molecular Weight	392.5
AlogP	3.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	61.8
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H28N2O3

Molecular Weight

392.5

AlogP

3.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

61.8

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

29.0

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	20	-	-	0.84	32-37

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

0.84

32-37

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	20	-	-	0.84	32-37

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.84

32-37

Resources	Reference
ChEMBL	CHEMBL494480
FDA SRS	FA554TW3UP
Guide to Pharmacology	9004
SureChEMBL	SCHEMBL467481
ZINC	ZINC000040424141

Resources

Reference

ChEMBL

CHEMBL494480

FDA SRS

FA554TW3UP

Guide to Pharmacology

9004

SureChEMBL

SCHEMBL467481

ZINC

ZINC000040424141

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

ADL-5859

Structure

Physicochemical Descriptors

Pharmacology

Cross References