EcoDrugPlus


Synonyms	Pf-04418948
Status
Molecule Category	Free-form
UNII	I7Z38E70VF
EPA CompTox	DTXSID80148292

Synonyms

Pf-04418948

Status

Molecule Category

Free-form

UNII

I7Z38E70VF

EPA CompTox

DTXSID80148292


InChI Key	LWJGMYMNSNVCEM-UHFFFAOYSA-N
Smiles	COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1
InChI	InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)

InChI Key

LWJGMYMNSNVCEM-UHFFFAOYSA-N

Smiles

COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1

InChI

InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C23H20FNO5
Molecular Weight	409.41
AlogP	3.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	76.07
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H20FNO5

Molecular Weight

409.41

AlogP

3.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

76.07

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

30.0

Resources	Reference
ChEMBL	CHEMBL3286797
DrugBank	DB12024
FDA SRS	I7Z38E70VF
Guide to Pharmacology	5817
PubChem	25114442
SureChEMBL	SCHEMBL3632622
ZINC	ZINC000095644391

Resources

Reference

ChEMBL

CHEMBL3286797

DrugBank

DB12024

FDA SRS

I7Z38E70VF

Guide to Pharmacology

PubChem

SureChEMBL

ZINC

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

PF-04418948

Structure

Physicochemical Descriptors

Cross References