Delgocitinib
3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
Molecular Identity
Delgocitinib
3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID: 50914062
Delgocitinib is 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. It has a role as an anti-inflammatory drug, an antipsoriatic, an antiseborrheic and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a tertiary carboxamide, a nitrile, an azaspiro compound, a pyrrolopyrimidine, a N-acylazetidine and a tertiary amino compound.
2D Structure
Properties
C16H18N6O
Molecular Formula
310.35
Molecular Weight
g/mol
310.1542
Exact Mass
Da
1.1
XLogP
Drug-like (Lipinski: < 5)
88.9
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
544
Complexity
SMILES
Canonical SMILES
SMILES: CC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#NIsomeric SMILES
SMILES: C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#NSynonyms(20)
Delgocitinib1263774-59-9JTE-052CorectimJTE-052ALEO 124249ALEO 124249LEO-124249AdelgocitinibumLEO-1242499L0Q8KK220CHEBI:167600DTXSID4013369333-((3S,4R)-3-Methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl)-3-oxopropanenitrile3-[(3S,4R)-3-methyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
Data from PubChem (NCBI)
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