EcoDrugPlus


Synonyms	AXT914 Atx-914 Axt914
Status
Molecule Category	Free-form
UNII	8VK61D7U5D

Synonyms

AXT914

Atx-914

Axt914

Status

Molecule Category

Free-form

UNII

8VK61D7U5D


InChI Key	ALANRBCCCQEPFZ-UHFFFAOYSA-N
Smiles	C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1
InChI	InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3

InChI Key

ALANRBCCCQEPFZ-UHFFFAOYSA-N

Smiles

C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc2nc(Br)cnc2c1

InChI

InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3

Property Name	Value
Molecular Formula	C29H23BrN4O2
Molecular Weight	539.43
AlogP	5.95
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	69.9
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H23BrN4O2

Molecular Weight

539.43

AlogP

5.95

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

69.9

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL4297351
DrugBank	DB12673
FDA SRS	8VK61D7U5D
Guide to Pharmacology	10696

Resources

Reference

ChEMBL

CHEMBL4297351

DrugBank

DB12673

FDA SRS

8VK61D7U5D

Guide to Pharmacology

10696

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

ATX-914

Structure

Physicochemical Descriptors

Cross References