EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070013


InChI Key	WQQIRVDPRMDMIL-UHFFFAOYSA-N
Smiles	CC1=NN(C(=O)/C/1=CC=c1/n(c2nc3ccc(Cl)cc3nc2n1c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C33H23ClN6O/c1-22-27(33(41)40(37-22)26-15-9-4-10-16-26)18-20-30-38(24-11-5-2-6-12-24)31-32(39(30)25-13-7-3-8-14-25)36-29-21-23(34)17-19-28(29)35-31/h2-21H,1H3/b27-18-,30-20+

InChI Key

WQQIRVDPRMDMIL-UHFFFAOYSA-N

Smiles

CC1=NN(C(=O)/C/1=CC=c1/n(c2nc3ccc(Cl)cc3nc2n1c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C33H23ClN6O/c1-22-27(33(41)40(37-22)26-15-9-4-10-16-26)18-20-30-38(24-11-5-2-6-12-24)31-32(39(30)25-13-7-3-8-14-25)36-29-21-23(34)17-19-28(29)35-31/h2-21H,1H3/b27-18-,30-20+

Property Name	Value
Molecular Formula	C33H23Cl1N6O1
Molecular Weight	554.16
AlogP	7.76
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	64.93
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H23Cl1N6O1

Molecular Weight

554.16

AlogP

7.76

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

64.93

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	63834-90-2
NORMAN SUSDAT
PubChem	113948
ChemSpider	102119.0

Resources

Reference

CAS NUMBER

63834-90-2

NORMAN SUSDAT

PubChem

113948

ChemSpider

102119.0

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

3H-PYRAZOL-3-ONE, 4-[(6-CHLORO-1,3-DIHYDRO-1,3-DIPHENYL-2H-IMIDAZO[4,5-B]QUINOXALIN-2-YLIDENE)ETHYLIDENE]-2,4-DIHYDRO-5-METHYL-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References