EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60233695

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60233695


InChI Key	XYMOENWBCCTIEO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(C3=O)c2cc(ccc2)C(=O)NC2=NN(C(=O)C2)c2ccccc2)cc1
InChI	InChI=1S/C43H45N5O5/c1-2-3-4-5-6-7-8-9-10-12-16-30-21-24-33(25-22-30)44-40(50)32-23-26-36-37(28-32)43(53)47(42(36)52)35-20-15-17-31(27-35)41(51)45-38-29-39(49)48(46-38)34-18-13-11-14-19-34/h11,13-15,17-28H,2-10,12,16,29H2,1H3,(H,44,50)(H,45,46,51)

InChI Key

XYMOENWBCCTIEO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(C3=O)c2cc(ccc2)C(=O)NC2=NN(C(=O)C2)c2ccccc2)cc1

InChI

InChI=1S/C43H45N5O5/c1-2-3-4-5-6-7-8-9-10-12-16-30-21-24-33(25-22-30)44-40(50)32-23-26-36-37(28-32)43(53)47(42(36)52)35-20-15-17-31(27-35)41(51)45-38-29-39(49)48(46-38)34-18-13-11-14-19-34/h11,13-15,17-28H,2-10,12,16,29H2,1H3,(H,44,50)(H,45,46,51)

Property Name	Value
Molecular Formula	C43H45N5O5
Molecular Weight	711.34
AlogP	8.68
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	128.25
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C43H45N5O5

Molecular Weight

711.34

AlogP

8.68

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

128.25

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	84696-86-6
NORMAN SUSDAT
PubChem	3020066
ChemSpider	2287066.0

Resources

Reference

CAS NUMBER

84696-86-6

NORMAN SUSDAT

PubChem

3020066

ChemSpider

2287066.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(3-(((4,5-DIHYDRO-5-OXO-1-PHENYL-1H-PYRAZOL-3-YL)AMINO)CARBONYL)PHENYL)-N-(4-DODECYLPHENYL)-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOLE-5-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References