EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0939APN2IR

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0939APN2IR


InChI Key	CQMJYIJMUFRNKJ-UHFFFAOYSA-N
Smiles	OCCOCCN1CCN(CC1)C(c2ccc(Cl)cc2)c3ccccn3
InChI	InChI=1S/C20H26ClN3O2/c21-18-6-4-17(5-7-18)20(19-3-1-2-8-22-19)24-11-9-23(10-12-24)13-15-26-16-14-25/h1-8,20,25H,9-16H2

InChI Key

CQMJYIJMUFRNKJ-UHFFFAOYSA-N

Smiles

OCCOCCN1CCN(CC1)C(c2ccc(Cl)cc2)c3ccccn3

InChI

InChI=1S/C20H26ClN3O2/c21-18-6-4-17(5-7-18)20(19-3-1-2-8-22-19)24-11-9-23(10-12-24)13-15-26-16-14-25/h1-8,20,25H,9-16H2

Property Name	Value
Molecular Formula	C20H26Cl1N3O2
Molecular Weight	375.17
AlogP	2.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	48.83
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H26Cl1N3O2

Molecular Weight

375.17

AlogP

2.45

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

48.83

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	55837-13-3
NORMAN SUSDAT
FDA SRS	0939APN2IR

Resources

Reference

CAS NUMBER

55837-13-3

NORMAN SUSDAT

FDA SRS

0939APN2IR

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

PICLOPASTINE

Structure

Physicochemical Descriptors

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