EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MHK03047IJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MHK03047IJ


InChI Key	DPGKFACWOCLTCA-UHFFFAOYSA-N
Smiles	Clc1ccc2ccc(nc2n1)N3C(CC(=O)N4CCC5(CC4)OCCO5)c6ccccc6C3=O
InChI	InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2

InChI Key

DPGKFACWOCLTCA-UHFFFAOYSA-N

Smiles

Clc1ccc2ccc(nc2n1)N3C(CC(=O)N4CCC5(CC4)OCCO5)c6ccccc6C3=O

InChI

InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2

Property Name	Value
Molecular Formula	C25H23Cl1N4O4
Molecular Weight	478.14
AlogP	3.74
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	84.86
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H23Cl1N4O4

Molecular Weight

478.14

AlogP

3.74

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

84.86

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	103255-66-9
NORMAN SUSDAT
FDA SRS	MHK03047IJ

Resources

Reference

CAS NUMBER

103255-66-9

NORMAN SUSDAT

FDA SRS

MHK03047IJ

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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