EcoDrugPlus


Synonyms	Edralbrutinib SHR-1459 SHR1459 Shr1459 TG-1701 TG1701 Tg-1701
Status
Molecule Category	Free-form
UNII	SG5I5QTR4E

Synonyms

Edralbrutinib

SHR-1459

SHR1459

Shr1459

TG-1701

TG1701

Tg-1701

Status

Molecule Category

Free-form

UNII

SG5I5QTR4E


InChI Key	DNPOFZXZJJDQLB-MRXNPFEDSA-N
Smiles	CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChI	InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

InChI Key

DNPOFZXZJJDQLB-MRXNPFEDSA-N

Smiles

CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1

InChI

InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

Property Name	Value
Molecular Formula	C26H21F2N5O3
Molecular Weight	489.48
AlogP	3.84
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	106.24
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H21F2N5O3

Molecular Weight

489.48

AlogP

3.84

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

106.24

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

36.0

Resources	Reference
ChEMBL	CHEMBL4650338
FDA SRS	SG5I5QTR4E

Resources

Reference

ChEMBL

CHEMBL4650338

FDA SRS

SG5I5QTR4E

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

EDRALBRUTINIB

Structure

Physicochemical Descriptors

Cross References