EcoDrugPlus


Synonyms	C-21543 CTP-543 D8-ruxolitinib Deuruxolitinib
Status
Molecule Category	Free-form
UNII	0CA0VSF91Y

Synonyms

C-21543

CTP-543

D8-ruxolitinib

Deuruxolitinib

Status

Molecule Category

Free-form

UNII

0CA0VSF91Y


InChI Key	HFNKQEVNSGCOJV-FBXGHSCESA-N
Smiles	[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChI	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2

InChI Key

HFNKQEVNSGCOJV-FBXGHSCESA-N

Smiles

[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]

InChI

InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1/i1D2,2D2,3D2,4D2

Property Name	Value
Molecular Formula	C17H18N6
Molecular Weight	314.42
AlogP	3.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	83.18
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H18N6

Molecular Weight

314.42

AlogP

3.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

83.18

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

23.0

Resources	Reference
ChEMBL	CHEMBL4594381
FDA SRS	0CA0VSF91Y
SureChEMBL	SCHEMBL19555526

Resources

Reference

ChEMBL

CHEMBL4594381

FDA SRS

0CA0VSF91Y

SureChEMBL

SCHEMBL19555526

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

DEURUXOLITINIB

Structure

Physicochemical Descriptors

Cross References