EcoDrugPlus


Synonyms	CGP-75166 NVP-PKI166 Pki 166 Pki-166
Status
Molecule Category	Free-form
UNII	9RIE5HW38P
EPA CompTox	DTXSID801346629

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InChI Key	XRYJULCDUUATMC-CYBMUJFWSA-N
Smiles	C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1
InChI	InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18N4O
Molecular Weight	330.39
AlogP	4.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	73.83
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	25.0

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

Target Conservation


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

Cross References

Resources	Reference
CAS NUMBER	187724-61-4
ChEMBL	CHEMBL1963502
FDA SRS	9RIE5HW38P
Guide to Pharmacology	7642
PubChem	6918403
SureChEMBL	SCHEMBL177814
ZINC	ZINC000000023255

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 27^th July 2026

PKI-166

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References