EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VA472258QN

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VA472258QN


InChI Key	PSFSFRWKLXZAQY-UHFFFAOYSA-N
Smiles	CCOc1ccccc1N2CCN(CCCOc3ccc4NC(=O)CCc4c3)CC2
InChI	InChI=1S/C24H31N3O3/c1-2-29-23-7-4-3-6-22(23)27-15-13-26(14-16-27)12-5-17-30-20-9-10-21-19(18-20)8-11-24(28)25-21/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3,(H,25,28)

InChI Key

PSFSFRWKLXZAQY-UHFFFAOYSA-N

Smiles

CCOc1ccccc1N2CCN(CCCOc3ccc4NC(=O)CCc4c3)CC2

InChI

InChI=1S/C24H31N3O3/c1-2-29-23-7-4-3-6-22(23)27-15-13-26(14-16-27)12-5-17-30-20-9-10-21-19(18-20)8-11-24(28)25-21/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3,(H,25,28)

Property Name	Value
Molecular Formula	C24H31N3O3
Molecular Weight	409.24
AlogP	3.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	54.04
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H31N3O3

Molecular Weight

409.24

AlogP

3.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

54.04

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	103997-59-7
NORMAN SUSDAT
FDA SRS	VA472258QN

Resources

Reference

CAS NUMBER

103997-59-7

NORMAN SUSDAT

FDA SRS

VA472258QN

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

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Structure

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