EcoDrugPlus


Synonyms	GSK2018682 Gsk-2018682 Gsk2018682
Status
Molecule Category	Free-form
UNII	NJL503AIJA

Synonyms

GSK2018682

Gsk-2018682

Gsk2018682

Status

Molecule Category

Free-form

UNII

NJL503AIJA


InChI Key	NFIGDBFIDKDNIG-UHFFFAOYSA-N
Smiles	CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl
InChI	InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

InChI Key

NFIGDBFIDKDNIG-UHFFFAOYSA-N

Smiles

CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl

InChI

InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

Property Name	Value
Molecular Formula	C22H21ClN4O4
Molecular Weight	440.89
AlogP	5.06
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	103.27
Molecular species	ACID
Aromatic Rings	4.0
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H21ClN4O4

Molecular Weight

440.89

AlogP

5.06

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

103.27

Molecular species

ACID

Aromatic Rings

4.0

Heavy Atoms

31.0

Resources	Reference
ChEMBL	CHEMBL4297542
DrugBank	DB11987
FDA SRS	NJL503AIJA
Guide to Pharmacology	11311
PubChem	24988201
SureChEMBL	SCHEMBL402827

Resources

Reference

ChEMBL

CHEMBL4297542

DrugBank

DB11987

FDA SRS

NJL503AIJA

Guide to Pharmacology

11311

PubChem

24988201

SureChEMBL

SCHEMBL402827

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

GSK-2018682

Structure

Physicochemical Descriptors

Cross References