EcoDrugPlus


Synonyms	MOL4239 Mol-4239 Mol4239 WP-1220 WP1220
Status
Molecule Category	Free-form
UNII	PTN9LJL6PY


InChI Key	IVAUEQVCSQZMGV-QIUCFAMLSA-N
Smiles	C[C@H](NC(=O)/C(C#N)=C/C=C/c1cccc(Br)n1)c1ccccc1
InChI	InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1

Property Name	Value
Molecular Formula	C19H16BrN3O
Molecular Weight	382.26
AlogP	4.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	65.78
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Resources	Reference
ChEMBL	CHEMBL4594434
FDA SRS	PTN9LJL6PY
PubChem	44554865
SureChEMBL	SCHEMBL862248

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

MOL-4239

Structure

Physicochemical Descriptors

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