EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9O52U70AP4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9O52U70AP4


InChI Key	MYGZNGAHFWOCLI-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2N=C(C=CC3=NC=CC=C3)N1C=4C=CC=CC4C
InChI	InChI=1/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3

InChI Key

MYGZNGAHFWOCLI-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2N=C(C=CC3=NC=CC=C3)N1C=4C=CC=CC4C

InChI

InChI=1/C22H17N3O/c1-16-8-2-5-12-20(16)25-21(14-13-17-9-6-7-15-23-17)24-19-11-4-3-10-18(19)22(25)26/h2-15H,1H3

Property Name	Value
Molecular Formula	C22H17N3O
Molecular Weight	339.14
AlogP	4.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	47.78
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H17N3O

Molecular Weight

339.14

AlogP

4.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

47.78

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1897-89-8
NORMAN SUSDAT
FDA SRS	9O52U70AP4
PubChem	63114

Resources

Reference

CAS NUMBER

1897-89-8

NORMAN SUSDAT

FDA SRS

9O52U70AP4

PubChem

63114

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

PIRIQUALONE

Structure

Physicochemical Descriptors

Cross References