EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	471LF4O004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

471LF4O004


InChI Key	FJUKDAZEABGEIH-UHFFFAOYSA-N
Smiles	[H+].[Cl-].Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1
InChI	InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)

InChI Key

FJUKDAZEABGEIH-UHFFFAOYSA-N

Smiles

[H+].[Cl-].Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)cc1

InChI

InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)

Property Name	Value
Molecular Formula	C22H26F1N3O2
Molecular Weight	383.2
AlogP	3.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	48.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26F1N3O2

Molecular Weight

383.2

AlogP

3.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

48.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	510-74-7
NORMAN SUSDAT
FDA SRS	471LF4O004

Resources

Reference

CAS NUMBER

510-74-7

NORMAN SUSDAT

FDA SRS

471LF4O004

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

SPIRAMIDE

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