EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77K18757UK
EPA CompTox	DTXSID90869845

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77K18757UK

EPA CompTox

DTXSID90869845


InChI Key	HQFSNUYUXXPVKL-UHFFFAOYSA-N
Smiles	[H+].[Cl-].Fc1ccc(CC2=NN(C3CCCN(CC3)CCc4ccccc4)C(=O)c5ccccc25)cc1
InChI	InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2

InChI Key

HQFSNUYUXXPVKL-UHFFFAOYSA-N

Smiles

[H+].[Cl-].Fc1ccc(CC2=NN(C3CCCN(CC3)CCc4ccccc4)C(=O)c5ccccc25)cc1

InChI

InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2

Property Name	Value
Molecular Formula	C29H30F1N3O1
Molecular Weight	455.24
AlogP	5.4
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	38.13
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C29H30F1N3O1

Molecular Weight

455.24

AlogP

5.4

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

38.13

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	135381-77-0
NORMAN SUSDAT
FDA SRS	77K18757UK

Resources

Reference

CAS NUMBER

135381-77-0

NORMAN SUSDAT

FDA SRS

77K18757UK

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

FLEZELASTINE

Structure

Physicochemical Descriptors

Cross References