EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8072582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8072582


InChI Key	QQGVOSBHYLLPEI-UHFFFAOYSA-N
Smiles	COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc3c([nH]c(=O)[nH]c3=O)cc2)/C1=O
InChI	InChI=1S/C26H19N5O5/c1-36-21-9-5-4-8-20(21)27-25(34)18-12-14-6-2-3-7-16(14)22(23(18)32)31-30-15-10-11-19-17(13-15)24(33)29-26(35)28-19/h2-13,30H,1H3,(H,27,34)(H2,28,29,33,35)/b31-22-

InChI Key

QQGVOSBHYLLPEI-UHFFFAOYSA-N

Smiles

COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc3c([nH]c(=O)[nH]c3=O)cc2)/C1=O

InChI

InChI=1S/C26H19N5O5/c1-36-21-9-5-4-8-20(21)27-25(34)18-12-14-6-2-3-7-16(14)22(23(18)32)31-30-15-10-11-19-17(13-15)24(33)29-26(35)28-19/h2-13,30H,1H3,(H,27,34)(H2,28,29,33,35)/b31-22-

Property Name	Value
Molecular Formula	C26H19N5O5
Molecular Weight	481.14
AlogP	4.12
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	149.52
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H19N5O5

Molecular Weight

481.14

AlogP

4.12

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

149.52

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	72639-28-2
NORMAN SUSDAT
ChemSpider	7852258.0

Resources

Reference

CAS NUMBER

72639-28-2

NORMAN SUSDAT

ChemSpider

7852258.0

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

2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-N-(2-METHOXYPHENYL)-4-[(1,2,3,4-TETRAHYDRO-2,4-DIOXO-6-QUINAZOLINYL)AZO]-

Structure

Physicochemical Descriptors

Cross References