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Delgocitinib (JTE-052)

CAT: 1568-C13681-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1568-C13681-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1263774-59-9
SKU
C13681-2mg
Target
JAK
Applications
Angiogenesis
Smiles
CC1CN (C12CCN (C2) C3=NC=NC4=C3C=CN4) C (=O) CC#N
Molecular Formula
C16H18N6O
Additionnal Information
Delgocitinib (JTE-052) is a specific JAK inhibitor with IC50s of 2.8, 2.6, 13 and 58 nM for JAK1, JAK2, JAK3 and Tyk2, respectively.
Storage Conditions
3 years -20°C powder

Chemical Information

Delgocitinib

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.

CAS Number1263774-59-9
PubChem CID50914062
IUPAC Name3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
Molecular FormulaC16H18N6O
Molecular Weight310.35
XLogP1.1
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity544
SMILES
C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
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
Chemical Structure
2D Structure
2D structure of Delgocitinib
CAS: 1263774-59-9
CID: 50914062
Formula: C16H18N6O
MW: 310.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.35
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass310.15420922
Monoisotopic Mass310.15420922
Topological Polar Surface Area88.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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