EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62LN840SFZ
EPA CompTox	DTXSID40161503

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62LN840SFZ

EPA CompTox

DTXSID40161503


InChI Key	CXFNDBLYDZRFQL-UHFFFAOYSA-N
Smiles	CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc4ccccc14
InChI	InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3

InChI Key

CXFNDBLYDZRFQL-UHFFFAOYSA-N

Smiles

CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc4ccccc14

InChI

InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3

Property Name	Value
Molecular Formula	C23H34N6O1
Molecular Weight	410.28
AlogP	2.87
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	11.0
Polar Surface Area	51.35
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H34N6O1

Molecular Weight

410.28

AlogP

2.87

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

11.0

Polar Surface Area

51.35

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	140945-32-0
NORMAN SUSDAT
FDA SRS	62LN840SFZ

Resources

Reference

CAS NUMBER

140945-32-0

NORMAN SUSDAT

FDA SRS

62LN840SFZ

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

MAPINASTINE

Structure

Physicochemical Descriptors

Cross References