EcoDrugPlus


Synonyms	Azd2461
Status
Molecule Category	Free-form
UNII	3K288XF5XJ
EPA CompTox	DTXSID00657831

Synonyms

Azd2461

Status

Molecule Category

Free-form

UNII

3K288XF5XJ

EPA CompTox

DTXSID00657831


InChI Key	HYNBNUYQTQIHJK-UHFFFAOYSA-N
Smiles	COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChI	InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)

InChI Key

HYNBNUYQTQIHJK-UHFFFAOYSA-N

Smiles

COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

InChI

InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)

Property Name	Value
Molecular Formula	C22H22FN3O3
Molecular Weight	395.43
AlogP	2.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	75.29
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H22FN3O3

Molecular Weight

395.43

AlogP

2.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

75.29

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

29.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	1.7	-	-	-
Unclassified protein	-	7.09	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

1.7

Unclassified protein

7.09

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	1.7-7.09	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1.7-7.09

Resources	Reference
ChEMBL	CHEMBL4098253
FDA SRS	3K288XF5XJ
Guide to Pharmacology	8472
SureChEMBL	SCHEMBL77012
ZINC	ZINC000095616578

Resources

Reference

ChEMBL

CHEMBL4098253

FDA SRS

3K288XF5XJ

Guide to Pharmacology

8472

SureChEMBL

SCHEMBL77012

ZINC

ZINC000095616578

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

AZD2461

Structure

Physicochemical Descriptors

Pharmacology

Cross References