EcoDrugPlus


Synonyms	Wp 1066 Wp1066
Status
Molecule Category	Free-form
UNII	63V8AIE65T
EPA CompTox	DTXSID50235007


InChI Key	VFUAJMPDXIRPKO-LQELWAHVSA-N
Smiles	C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChI	InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1

Property Name	Value
Molecular Formula	C17H14BrN3O
Molecular Weight	356.22
AlogP	3.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	65.78
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	79.9-97.2

Resources	Reference
CAS NUMBER	857064-38-1
ChEMBL	CHEMBL1923234
DrugBank	DB12679
FDA SRS	63V8AIE65T
Guide to Pharmacology	7972
PubChem	11210478
SureChEMBL	SCHEMBL1315826
ZINC	ZINC000013983221

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

WP 1066

Structure

Physicochemical Descriptors

Pharmacology

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