EcoDrugPlus


Synonyms	GZ389988 Gz-389988 Gz389988
Status
Molecule Category	Free-form
UNII	XX8E5WP7FS

Synonyms

GZ389988

Gz-389988

Gz389988

Status

Molecule Category

Free-form

UNII

XX8E5WP7FS


InChI Key	HVRWZFQFSQUILC-UHFFFAOYSA-N
Smiles	COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1
InChI	InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)

InChI Key

HVRWZFQFSQUILC-UHFFFAOYSA-N

Smiles

COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)cnc43)cc2OC)cc1

InChI

InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)

Property Name	Value
Molecular Formula	C26H26N6O3
Molecular Weight	470.53
AlogP	4.06
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	102.24
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H26N6O3

Molecular Weight

470.53

AlogP

4.06

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

102.24

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL3673452
DrugBank	DB16056
FDA SRS	XX8E5WP7FS
Guide to Pharmacology	10257
PubChem	118009787
SureChEMBL	SCHEMBL16762937
ZINC	ZINC000473215300

Resources

Reference

ChEMBL

CHEMBL3673452

DrugBank

DB16056

FDA SRS

XX8E5WP7FS

Guide to Pharmacology

PubChem

SureChEMBL

ZINC

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

GZ-389988

Structure

Physicochemical Descriptors

Cross References