delgocitinib (CHEBI:167600)

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ChEBI Name	delgocitinib

ChEBI ID	CHEBI:167600

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	R. Stephan

Supplier Information

Download	Molfile XML SDF

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Formula

C16H18N6O

Net Charge

Average Mass

310.361

Monoisotopic Mass

310.15421

InChI

InChI=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

InChIKey

LOWWYYZBZNSPDT-ZBEGNZNMSA-N

SMILES

C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	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).

Application(s):	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	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

Brand Name	Source
Corectim	KEGG DRUG

Registry Number	Type	Source
1263774-59-9	CAS Registry Number	ChemIDplus

Last Modified

03 March 2021