EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6047731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6047731


InChI Key	HMGSYODAZJHCRL-UHFFFAOYSA-N
Smiles	CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O
InChI	InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)

InChI Key

HMGSYODAZJHCRL-UHFFFAOYSA-N

Smiles

CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O

InChI

InChI=1S/C34H32N4O4/c1-3-42-28-9-6-8-26(20-28)38-22-31(35-32(38)24-13-11-23(2)12-14-24)33(39)37-17-15-36(16-18-37)27-19-25-7-4-5-10-29(25)30(21-27)34(40)41/h4-14,19-22H,3,15-18H2,1-2H3,(H,40,41)

Property Name	Value
Molecular Formula	C34H32N4O4
Molecular Weight	560.24
AlogP	6.06
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	87.9
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H32N4O4

Molecular Weight

560.24

AlogP

6.06

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

87.9

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	954397-95-6
NORMAN SUSDAT
PubChem	16755781
ChemSpider	23331150.0

Resources

Reference

CAS NUMBER

954397-95-6

NORMAN SUSDAT

PubChem

16755781

ChemSpider

23331150.0

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, 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

3-(4-{[1-(3-ETHOXYPHENYL)-2-(4-METHYLPHENYL)-1H-IMIDAZOL-4-YL]CARBONYL}PIPERAZIN-1-YL)NAPHTHALENE-1-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References