EcoDrugPlus


Molecule Category	Free-form
UNII	72T2IN94I4
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

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	XVOKUMIPKHGGTN-UHFFFAOYSA-N
Smiles	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O
InChI	InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

InChI Key

XVOKUMIPKHGGTN-UHFFFAOYSA-N

Smiles

CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O

InChI

InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)

Property Name	Value
Molecular Formula	C15H19N3O3
Molecular Weight	289.33
AlogP	2.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	91.65
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H19N3O3

Molecular Weight

289.33

AlogP

2.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

91.65

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

21.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Raphanus raphanistrum	-	1353-1353	-	-	-
Zea mays	-	-	-	-	19.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Raphanus raphanistrum

1353-1353

Zea mays

19.8

Resources	Reference
ChEMBL	CHEMBL1903400
FDA SRS	72T2IN94I4
SureChEMBL	SCHEMBL18516

Resources

Reference

ChEMBL

CHEMBL1903400

FDA SRS

72T2IN94I4

SureChEMBL

SCHEMBL18516

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

IMAZETHAPYR

Structure

Physicochemical Descriptors

Pharmacology

Cross References