Deuruxolitinib Phosphate
PubChem CID
154572727
Structure
Molecular Formula
Synonyms
- CTP-543 phosphate
- Deuruxolitinib phosphate
- C-21543 phosphate
- D8-ruxolitinib phosphate
- 8VJ43S4LCM
Molecular Weight
412.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2020-08-20
- Modify:2025-01-04
Description
DEURUXOLITINIB PHOSPHATE is a small molecule drug with a maximum clinical trial phase of I and has 1 investigational indication.
Chemical Structure Depiction
3D Conformer of Parent
(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1/i1D2,2D2,3D2,4D2;
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JFMWPOCYMYGEDM-NTVOUFPTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
[2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H].OP(=O)(O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H21N6O4P
Computed by PubChem 2.1 (PubChem release 2021.05.07)
2147706-60-1
- CTP-543 phosphate
- Deuruxolitinib phosphate
- C-21543 phosphate
- D8-ruxolitinib phosphate
- 8VJ43S4LCM
- Deuruxolitinib phosphate [USAN]
- D8- ruxolitinib phosphate
- UNII-8VJ43S4LCM
- Deuruxolitinib phosphate (USAN)
- 2147706-60-1
- (3R)-3-(2,2,3,3,4,4,5,5-D8)Cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile phosphate (1:1)
- 1H-PYRAZOLE-1-PROPANENITRILE, .BETA.-(CYCLOPENTYL-2,2,3,3,4,4,5,5-D8)-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (.BETA.R)-, PHOSPHATE
- Leqselvi (TN)
- CHEMBL4594382
- D11867
- 1H-PYRAZOLE-1-PROPANENITRILE, BETA-(CYCLOPENTYL-2,2,3,3,4,4,5,5-D8)-4-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)-, (BETAR)-, PHOSPHATE
- 1H-Pyrazole-1-propanenitrile, beta-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7Hpyrrolo(2,3-d)pyrimidin-4-yl)-, (betaR)-, phosphate (1:1)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
412.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
412.18640414 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
412.18640414 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
161 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
503
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Human drug -> Active ingredient (DEURUXOLITINIB PHOSPHATE)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Gene Count
Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- ChemIDplusDeuruxolitinib phosphate [USAN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=2147706601ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDEURUXOLITINIB PHOSPHATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/8VJ43S4LCM
- Drugs@FDALICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingDEURUXOLITINIB PHOSPHATEhttps://www.accessdata.fda.gov/scripts/cder/daf/
- EU Clinical Trials Register
- FDA Orange BookLICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlUSP drug classificationhttp://www.genome.jp/kegg-bin/get_htext?br08302.kegTarget-based classification of drugshttp://www.genome.jp/kegg-bin/get_htext?br08310.keg
- NCI Thesaurus (NCIt)LICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licenceDEURUXOLITINIB PHOSPHATEhttps://platform.opentargets.org/drug/CHEMBL4594382
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
CONTENTS