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	SYCHISINKXVHFO-UHFFFAOYSA-N
Smiles	COC(=O)C(=O)CC(=O)c1cc2ccccc2n1C
InChI	InChI=1S/C14H13NO4/c1-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19-2/h3-7H,8H2,1-2H3

InChI Key

SYCHISINKXVHFO-UHFFFAOYSA-N

Smiles

COC(=O)C(=O)CC(=O)c1cc2ccccc2n1C

InChI

InChI=1S/C14H13NO4/c1-15-10-6-4-3-5-9(10)7-11(15)12(16)8-13(17)14(18)19-2/h3-7H,8H2,1-2H3

Property Name	Value
Molecular Formula	C14H13NO4
Molecular Weight	259.26
AlogP	2.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	65.37
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H13NO4

Molecular Weight

259.26

AlogP

2.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

65.37

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

19.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Human immunodeficiency virus 1	-	22233098.91	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Human immunodeficiency virus 1

22233098.91

Resources	Reference
ChEMBL	CHEMBL188686
PubChem	3012081

Resources

Reference

ChEMBL

CHEMBL188686

PubChem

3012081

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

METHYL 4-(1-METHYL-1H-INDOL-2-YL)-2,4-DIOXOBUTANOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References