EcoDrugPlus


Synonyms	E 7016 E7016 GPI-21016
Status
Molecule Category	Free-form
UNII	M8926C7ILX

Synonyms

E 7016

E7016

GPI-21016

Status

Molecule Category

Free-form

UNII

M8926C7ILX


InChI Key	HAVFFEMDLROBGI-UHFFFAOYSA-N
Smiles	O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
InChI	InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)

InChI Key

HAVFFEMDLROBGI-UHFFFAOYSA-N

Smiles

O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2

InChI

InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)

Property Name	Value
Molecular Formula	C20H19N3O3
Molecular Weight	349.39
AlogP	2.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	78.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H19N3O3

Molecular Weight

349.39

AlogP

2.65

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

78.45

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Resources	Reference
ChEMBL	CHEMBL3527000
FDA SRS	M8926C7ILX
PubChem	11660296
SureChEMBL	SCHEMBL1319757

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

E-7016

Structure

Physicochemical Descriptors

Cross References