Details of the Drug

General Information of Drug (ID: DMUL8ZT)

Drug Name

SHR0302

Synonyms

Ivarmacitinib; SHR0302; 1445987-21-2; Ivarmacitinib [USAN]; SHR0302 base; UNII-K6K4B9Z5TV; K6K4B9Z5TV; (3aS,6aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide; rel-(3aR,5s,6aS)-N-(3-Methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide; SHR-0302; IVARMACITINIB [INN]; SHR0302 FREE BASE; SHR-0302 FREE BASE; CHEMBL5095398; SCHEMBL15077696; SCHEMBL15077710; SCHEMBL16191633; GTPL11878; EX-A5101; WHO 11823; AKOS040759719; NCGC00687790-01; AC-36766; example 34 [WO2013091539A1]; MS-27180; HY-112724; CS-0062969; F82248; US9527851, 34; US9527851, 74; (3AR,5S,6AS)-N-(3-METHOXY-1,2,4-THIADIAZOL-5-YL)-5-(METHYL (7H-PYRROLO(2,3- D)PYRIMIDIN-4-YL)AMINO) HEXAHYDROCYCLOPENTA(C)PYRROLE-2(1H)-CARBOXAMIDE; (3aR,5s,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl (7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino) hexahydrocyclopenta(c)pyrrole-2(1H)-carboxamide; (3aR,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide; CYCLOPENTA(C)PYRROLE-2(1H)-CARBOXAMIDE, HEXAHYDRO-N-(3-METHOXY-1,2,4- THIADIAZOL-5-YL)-5-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-, (3A.ALPHA.,5.ALPHA.,6A.ALPHA.)-; Cyclopenta(c)pyrrole-2(1H)-carboxamide, hexahydro-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-(methyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamino)-, (3aalpha,5alpha,6aalpha)-

Indication

Disease Entry	ICD 11	Status	REF
Ulcerative colitis	DD71	Phase 3	[1]
Crohn disease	DD70	Phase 2	[2]
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Drug Type

Small molecule

Structure

3D MOL

2D MOL

Chemical Identifiers

Formula: C18H22N8O2S
Canonical SMILES: CN(C1CC2CN(CC2C1)C(=O)NC3=NC(=NS3)OC)C4=NC=NC5=C4C=CN5
InChI: InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?
InChIKey: DNBCBAXDWNDRNO-FOSCPWQOSA-N

Cross-matching ID

PubChem CID: 71622431
TTD ID: DFK8Z5

Repurposed Drugs (RPD)

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Ulcerative colitis

ICD Disease Classification

DD71

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Janus kinase 1 (JAK-1)	DTT	JAK1	6.35E-07	-0.28	-1.07

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT05181137) A Phase 3 Study to Evaluate the Efficacy and Long-term Safety of SHR0302 Therapy in Subjects With Moderately to Severely Active Ulcerative Colitis. U.S.National Institutes of Health.
2	ClinicalTrials.gov (NCT03677648) A Phase II Randomized, Placebo Controlled, Double-blind, Four Arms Dose-ranging Study to Evaluate the Efficacy and Safety of SHR0302 Compared to Placebo in Patients With Moderate to Severe Active Crohn's Disease. U.S.National Institutes of Health.
3	Efficacy and Safety of SHR0302, a Highly Selective Janus Kinase 1 Inhibitor, in Patients with Moderate to Severe Atopic Dermatitis: A Phase II Randomized Clinical Trial. Am J Clin Dermatol. 2021 Nov;22(6):877-889.