EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0FK7P66P1X
EPA CompTox	DTXSID70240931

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0FK7P66P1X

EPA CompTox

DTXSID70240931


InChI Key	WUECXCBONAGRSA-UHFFFAOYSA-N
Smiles	CN(C1CCCCC1)C(=O)CCCOc2ccc3NC4=NC(=O)CN4Cc3c2
InChI	InChI=1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)

InChI Key

WUECXCBONAGRSA-UHFFFAOYSA-N

Smiles

CN(C1CCCCC1)C(=O)CCCOc2ccc3NC4=NC(=O)CN4Cc3c2

InChI

InChI=1S/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)

Property Name	Value
Molecular Formula	C21H28N4O3
Molecular Weight	384.22
AlogP	3.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	77.73
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H28N4O3

Molecular Weight

384.22

AlogP

3.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

77.73

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94192-59-3
NORMAN SUSDAT
FDA SRS	0FK7P66P1X

Resources

Reference

CAS NUMBER

94192-59-3

NORMAN SUSDAT

FDA SRS

0FK7P66P1X

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

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Structure

Physicochemical Descriptors

Cross References