EcoDrugPlus


Synonyms	BPI-2009H Bpi-2009 Icotinib
Status
Molecule Category	Free-form
ATC	L01EB08
UNII	9G6U5L461Q
EPA CompTox	DTXSID20209952

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

Search:

Exact

Similarity

SubStructure

Threshold (%) >= 70


InChI Key	QQLKULDARVNMAL-UHFFFAOYSA-N
Smiles	C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChI	InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H21N3O4
Molecular Weight	391.43
AlogP	3.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	74.73
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Mechanism of Action	Action	Reference
Epidermal growth factor receptor erbB1 inhibitor	INHIBITOR	PubMed PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family	-	2-45	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	5-45	-	-	-

Target Conservation


Protein: Epidermal growth factor receptor erbB1 Description: Epidermal growth factor receptor Organism : Homo sapiens P00533 ENSG00000146648

Cross References

Resources	Reference
ChEMBL	CHEMBL2087361
DrugBank	DB11737
DrugCentral	5209
FDA SRS	9G6U5L461Q
Guide to Pharmacology	7641
PharmGKB	PA166114460
PubChem	22024915
SureChEMBL	SCHEMBL5843603
ZINC	ZINC000043207566

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

ICOTINIB

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References