EcoDrugPlus


Synonyms	Pf-04455242
Status
Molecule Category	Free-form
UNII	Y3530Z78QD
EPA CompTox	DTXSID30152783

Synonyms

Pf-04455242

Status

Molecule Category

Free-form

UNII

Y3530Z78QD

EPA CompTox

DTXSID30152783


InChI Key	OWVIKBRKPCTDEP-UHFFFAOYSA-N
Smiles	CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
InChI	InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3

InChI Key

OWVIKBRKPCTDEP-UHFFFAOYSA-N

Smiles

CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1

InChI

InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3

Property Name	Value
Molecular Formula	C21H28N2O2S
Molecular Weight	372.53
AlogP	3.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	49.41
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H28N2O2S

Molecular Weight

372.53

AlogP

3.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

49.41

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

26.0

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	-	-	-	1.2-64	82

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

1.2-64

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cavia porcellus	-	-	-	-	82
Homo sapiens	-	-	-	1.2-64	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Cavia porcellus

Homo sapiens

1.2-64

Resources	Reference
ChEMBL	CHEMBL1818341
FDA SRS	Y3530Z78QD
SureChEMBL	SCHEMBL3212512
ZINC	ZINC000068197070

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

PF-04455242

Structure

Physicochemical Descriptors

Pharmacology

Cross References