EcoDrugPlus


Synonyms	MIP-1145
Status
Molecule Category	Free-form
UNII	MKF8K5KWLJ


InChI Key	UPRRZQGAQRAODM-UHFFFAOYSA-N
Smiles	CCN(CC)CCNC(=O)c1cc(I)c(NC(=O)c2ccc(F)cc2)cc1OC
InChI	InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)

Property Name	Value
Molecular Formula	C21H25FIN3O3
Molecular Weight	513.35
AlogP	3.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	70.67
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	29.0

Resources	Reference
ChEMBL	CHEMBL2111095
FDA SRS	MKF8K5KWLJ
PubChem	11260801
SureChEMBL	SCHEMBL1923560
ZINC	ZINC000043200381

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

IOFLUBENZAMIDE

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