EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AET4M101U3
EPA CompTox	DTXSID80209473

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AET4M101U3

EPA CompTox

DTXSID80209473


InChI Key	GPFJNGJUUKBSLS-UHFFFAOYSA-N
Smiles	CC(C)NC(=O)CN1CCN(Cc2nc3c(cccc3)n2CCC(=O)c2ccccc2)CC1
InChI	InChI=1S/C26H33N5O2/c1-20(2)27-26(33)19-30-16-14-29(15-17-30)18-25-28-22-10-6-7-11-23(22)31(25)13-12-24(32)21-8-4-3-5-9-21/h3-11,20H,12-19H2,1-2H3,(H,27,33)

InChI Key

GPFJNGJUUKBSLS-UHFFFAOYSA-N

Smiles

CC(C)NC(=O)CN1CCN(Cc2nc3c(cccc3)n2CCC(=O)c2ccccc2)CC1

InChI

InChI=1S/C26H33N5O2/c1-20(2)27-26(33)19-30-16-14-29(15-17-30)18-25-28-22-10-6-7-11-23(22)31(25)13-12-24(32)21-8-4-3-5-9-21/h3-11,20H,12-19H2,1-2H3,(H,27,33)

Property Name	Value
Molecular Formula	C26H33N5O2
Molecular Weight	447.26
AlogP	3.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	73.96
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H33N5O2

Molecular Weight

447.26

AlogP

3.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

73.96

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	60662-19-3
NORMAN SUSDAT
FDA SRS	AET4M101U3
PubChem	71956
ChemSpider	64963.0

Resources

Reference

CAS NUMBER

60662-19-3

NORMAN SUSDAT

FDA SRS

AET4M101U3

PubChem

71956

ChemSpider

64963.0

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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