EcoDrugPlus


Synonyms	Alobresib Gs 5829 Gs-5829
Status
Molecule Category	Free-form
UNII	3QBL0BLP3D

Synonyms

Alobresib

Gs 5829

Gs-5829

Status

Molecule Category

Free-form

UNII

3QBL0BLP3D


InChI Key	CMSUJGUHYXQSOK-UHFFFAOYSA-N
Smiles	Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1
InChI	InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)

InChI Key

CMSUJGUHYXQSOK-UHFFFAOYSA-N

Smiles

Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1

InChI

InChI=1S/C26H23N5O2/c1-15-23(16(2)33-31-15)18-13-19(24-20(14-18)29-25(30-24)17-9-10-17)26(32,21-7-3-5-11-27-21)22-8-4-6-12-28-22/h3-8,11-14,17,32H,9-10H2,1-2H3,(H,29,30)

Property Name	Value
Molecular Formula	C26H23N5O2
Molecular Weight	437.5
AlogP	4.79
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	100.72
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H23N5O2

Molecular Weight

437.5

AlogP

4.79

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

100.72

Molecular species

NEUTRAL

Aromatic Rings

5.0

Heavy Atoms

33.0

Resources	Reference
ChEMBL	CHEMBL3982690
DrugBank	DB14970
FDA SRS	3QBL0BLP3D
PubChem	86281210
SureChEMBL	SCHEMBL16225351

Resources

Reference

ChEMBL

DrugBank

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

ALOBRESIB

Structure

Physicochemical Descriptors

Cross References