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	HKCHCXXVUGMJPL-UHFFFAOYSA-N
Smiles	COC(=O)c1cccc2nc3c(N)cccc3nc12
InChI	InChI=1S/C14H11N3O2/c1-19-14(18)8-4-2-6-10-12(8)16-11-7-3-5-9(15)13(11)17-10/h2-7H,15H2,1H3

InChI Key

HKCHCXXVUGMJPL-UHFFFAOYSA-N

Smiles

COC(=O)c1cccc2nc3c(N)cccc3nc12

InChI

InChI=1S/C14H11N3O2/c1-19-14(18)8-4-2-6-10-12(8)16-11-7-3-5-9(15)13(11)17-10/h2-7H,15H2,1H3

Property Name	Value
Molecular Formula	C14H11N3O2
Molecular Weight	253.26
AlogP	2.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	78.1
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H11N3O2

Molecular Weight

253.26

AlogP

2.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

78.1

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

19.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Alternaria solani	-	-	-	-	100
Botryosphaeria berengeriana	-	-	-	-	100
Fusarium graminearum	-	-	-	-	36.3
Fusarium oxysporum	-	-	-	-	40
Mycosphaerella arachidis	-	-	-	-	26.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Alternaria solani

100

Botryosphaeria berengeriana

100

Fusarium graminearum

36.3

Fusarium oxysporum

Mycosphaerella arachidis

26.9

Resources	Reference
ChEMBL	CHEMBL2228889
PubChem	76318711

Resources

Reference

ChEMBL

CHEMBL2228889

PubChem

76318711

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...

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Last update: Monday, 3 November 2025

METHYL 6-AMINOPHENAZINE-1-CARBOXYLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References