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CHEBI:167600 - delgocitinib

ChEBI IDCHEBI:167600
ChEBI Namedelgocitinib
Stars
DefinitionA pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor and is approved for treatment of atopic dermatitis (AD) in Japan.
Last Modified3 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC16H18N6O
Net Charge0
Average Mass310.361
Monoisotopic Mass310.15421
SMILESC[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3nccc13)C2
InChIInChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
InChIKeyLOWWYYZBZNSPDT-ZBEGNZNMSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
Applications:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
antipsoriatic  A drug used to treat psoriasis.
antiseborrheic  A drug or agent applied to the skin to control seborrhea or seborrheic dermatitis.
ChEBI Ontology
Outgoing Relation(s)
delgocitinib (CHEBI:167600) has role anti-inflammatory drug (CHEBI:35472)
delgocitinib (CHEBI:167600) has role antipsoriatic (CHEBI:50748)
delgocitinib (CHEBI:167600) has role antiseborrheic (CHEBI:59010)
delgocitinib (CHEBI:167600) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
delgocitinib (CHEBI:167600) is a N-acylazetidine (CHEBI:46959)
delgocitinib (CHEBI:167600) is a azaspiro compound (CHEBI:35624)
delgocitinib (CHEBI:167600) is a nitrile (CHEBI:18379)
delgocitinib (CHEBI:167600) is a pyrrolopyrimidine (CHEBI:38670)
delgocitinib (CHEBI:167600) is a tertiary amino compound (CHEBI:50996)
delgocitinib (CHEBI:167600) is a tertiary carboxamide (CHEBI:140326)
IUPAC Name 
3-[(3S,4R)-3-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
INNs  Source
delgocitinibWHO MedNet
delgocitinibWHO MedNet
delgocitinibWHO MedNet
delgocitinibumWHO MedNet
Synonyms  Source
JTE-052ChemIDplus
LEO 124249ChemIDplus
JTE-052AChemIDplus
LEO 124249AChemIDplus
LEO-124249DrugBank
LEO-124249ADrugBank
Brand Name  Source
CorectimKEGG DRUG
Manual XrefsDatabases
US20140187534Patent
FHXPDBeChem
DB16133DrugBank
D11046KEGG DRUG
59718502ChemSpider
Registry NumbersSources
CAS:1263774-59-9ChemIDplus
Citations