EcoDrugPlus


Synonyms	.beta.-cit-fp J731.794H NMA-78 RTI-313
Status
Molecule Category	Free-form
UNII	VF232WE742


InChI Key	HXWLAJVUJSVENX-HZMVEIRTSA-N
Smiles	COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF
InChI	InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1

Property Name	Value
Molecular Formula	C18H23FINO2
Molecular Weight	431.29
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family	-	-	-	28.18	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	28.18	-

Resources	Reference
ChEMBL	CHEMBL1945778
FDA SRS	VF232WE742
PubChem	10048368
SureChEMBL	SCHEMBL16589355
ZINC	ZINC000003972949

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

IOFLUPANE

Structure

Physicochemical Descriptors

Pharmacology

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