EcoDrugPlus


Synonyms	WAY-100635
Molecule Category	Free-form
UNII	71IH826FEG
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

WAY-100635

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SBPRIAGPYFYCRT-UHFFFAOYSA-N
Smiles	COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2
InChI	InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

InChI Key

SBPRIAGPYFYCRT-UHFFFAOYSA-N

Smiles

COc1ccccc1N2CCN(CCN(C(=O)C3CCCCC3)c4ccccn4)CC2

InChI

InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

Property Name	Value
Molecular Formula	C25H34N4O2
Molecular Weight	422.56
AlogP	4.42
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	48.91
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H34N4O2

Molecular Weight

422.56

AlogP

4.42

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

48.91

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL31354
FDA SRS	71IH826FEG
PubChem	5684
SureChEMBL	SCHEMBL84178
ZINC	ZINC52541473

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

WAY-100,635

Structure

Physicochemical Descriptors

Cross References