EcoDrugPlus


Synonyms	Tolebrutinib
Status
Molecule Category	Free-form
UNII	8CZ82ZYY9X

Synonyms

Tolebrutinib

Status

Molecule Category

Free-form

UNII

8CZ82ZYY9X


InChI Key	KOEUOFPEZFUWRF-LJQANCHMSA-N
Smiles	C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChI	InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1

InChI Key

KOEUOFPEZFUWRF-LJQANCHMSA-N

Smiles

C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1

InChI

InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1

Property Name	Value
Molecular Formula	C26H25N5O3
Molecular Weight	455.52
AlogP	3.91
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	95.38
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H25N5O3

Molecular Weight

455.52

AlogP

3.91

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

95.38

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

34.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family	-	0.7-1	1.4	-	-
Membrane receptor	-	200	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family

0.7-1

1.4

Membrane receptor

200

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.7-200	1.4	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

0.7-200

1.4

Resources	Reference
ChEMBL	CHEMBL4650323
FDA SRS	8CZ82ZYY9X

Resources

Reference

ChEMBL

CHEMBL4650323

FDA SRS

8CZ82ZYY9X

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...

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Last update: Monday, 3 November 2025

TOLEBRUTINIB

Structure

Physicochemical Descriptors

Pharmacology

Cross References