EcoDrugPlus


Molecule Category	Free-form
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 ...

Molecule Category

Free-form

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	NBYDAJFVSYGLLS-UHFFFAOYSA-N
Smiles	CCCCCC(C)N(Cc1ccc(OCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C
InChI	InChI=1S/C33H47N3O5/c1-9-10-11-12-24(4)36(21-25-13-19-28(20-14-25)39-22-23(2)3)30(29-31(37)40-33(5,6)41-32(29)38)34-26-15-17-27(18-16-26)35(7)8/h13-20,23-24,34H,9-12,21-22H2,1-8H3

InChI Key

NBYDAJFVSYGLLS-UHFFFAOYSA-N

Smiles

CCCCCC(C)N(Cc1ccc(OCC(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C

InChI

InChI=1S/C33H47N3O5/c1-9-10-11-12-24(4)36(21-25-13-19-28(20-14-25)39-22-23(2)3)30(29-31(37)40-33(5,6)41-32(29)38)34-26-15-17-27(18-16-26)35(7)8/h13-20,23-24,34H,9-12,21-22H2,1-8H3

Property Name	Value
Molecular Formula	C33H47N3O5
Molecular Weight	565.74
AlogP	7.52
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	80.34
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H47N3O5

Molecular Weight

565.74

AlogP

7.52

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

80.34

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

41.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	89.95-90	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

89.95-90

Resources	Reference
ChEMBL	CHEMBL2235990
PubChem	20084153
SureChEMBL	SCHEMBL9028028

Resources

Reference

ChEMBL

CHEMBL2235990

PubChem

20084153

SureChEMBL

SCHEMBL9028028

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

5-((4-(DIMETHYLAMINO)PHENYLAMINO)(HEPTAN-2-YL(4-ISOBUTOXYBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References