Details of the Drug

General Information of Drug (ID: DMBT46Y)

Drug Name

CTP-543

Synonyms

Deuruxolitinib; D8-ruxolitinib; UNII-0CA0VSF91Y; Deuruxolitinib (USAN); Deuruxolitinib [USAN]; C-21543; (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; 1513883-39-0; CTP543; CHEMBL4594381; SCHEMBL19555526; GTPL11410; WHO 11622; D11866; (3R)-3-(2,2,3,3,4,4,5,5-D8)cyclopentyl-3-(4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-1Hpyrazol-1-yl)propanenitrile; H-Pyrazole-1-propanenitrile, beta-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (betaR)-

Indication

Disease Entry	ICD 11	Status	REF
Alopecia	ED70	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

314.41

Topological Polar Surface Area (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H18N6
IUPAC Name: (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
Canonical SMILES: [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]
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
InChIKey: HFNKQEVNSGCOJV-FBXGHSCESA-N

Cross-matching ID

PubChem CID: 72704611
CAS Number: 1513883-39-0
TTD ID: DU10JI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Janus kinase 1 (JAK-1)	TT6DM01	JAK1_HUMAN	Inhibitor	[2]
Janus kinase 2 (JAK-2)	TTRMX3V	JAK2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03898479) Extension Study to Evaluate Safety and Efficacy of CTP-543 in Adults With Alopecia Areata. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of Concert Pharmaceuticals.
3	Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.
4	2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
6	Genetic determinants of response and survival in momelotinib-treated patients with myelofibrosis.Leukemia.2015 Mar;29(3):741-4.
7	Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
8	National Cancer Institute Drug Dictionary (drug id 609888).
9	Company report (Portola Pharmaceuticals)
10	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2048).
12	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
13	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2047).
14	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
15	Clinical pipeline report, company report or official report of Aclaris Therapeutics.
16	ClinicalTrials.gov (NCT03759340) ATI-502 Topical Solution for the Treatment of Alopecia Areata (AA), Alopecia Universalis (AU) and Alopecia Totalis (AT). U.S. National Institutes of Health.