EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8OMO7K4W74

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8OMO7K4W74


InChI Key	HPKYRXAEGNUARA-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)C(=O)N2c3ccccc3NC(=O)c4cccnc24
InChI	InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)

InChI Key

HPKYRXAEGNUARA-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)C(=O)N2c3ccccc3NC(=O)c4cccnc24

InChI

InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)

Property Name	Value
Molecular Formula	C19H20N4O2
Molecular Weight	336.16
AlogP	3.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.03
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H20N4O2

Molecular Weight

336.16

AlogP

3.04

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.03

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	96487-37-5
NORMAN SUSDAT
FDA SRS	8OMO7K4W74

Resources

Reference

CAS NUMBER

96487-37-5

NORMAN SUSDAT

FDA SRS

8OMO7K4W74

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

Physicochemical Descriptors

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