EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8G3UK6793U
EPA CompTox	DTXSID10153531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8G3UK6793U

EPA CompTox

DTXSID10153531


InChI Key	IVFRHOQHKQWEHJ-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CN(C)Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)cc1
InChI	InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

InChI Key

IVFRHOQHKQWEHJ-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CN(C)Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)cc1

InChI

InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

Property Name	Value
Molecular Formula	C23H21N3O2
Molecular Weight	371.16
AlogP	3.85
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	75.43
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H21N3O2

Molecular Weight

371.16

AlogP

3.85

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

75.43

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	12217-43-5
NORMAN SUSDAT
FDA SRS	8G3UK6793U
PubChem	82972
ChemSpider	74863.0

Resources

Reference

CAS NUMBER

12217-43-5

NORMAN SUSDAT

FDA SRS

8G3UK6793U

PubChem

82972

ChemSpider

74863.0

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

BASIC BLUE 47

Structure

Physicochemical Descriptors

Cross References