Abrocitinib (CED0006991)

Record Information

Version

1.0

Creation Date

2026-04-14 20:02:05 UTC

Update Date

2026-05-14 19:46:57 UTC

SynCED ID

CED0006991

Secondary Accession Numbers

CHEM132691

Identification

Common Name

Abrocitinib

Class

Small Molecule

Description

Abrocitinib is an organic compound with the formula C14H21N5O2S and an average molecular weight of 323.42 g/mol. Abrocitinib belongs to the pyrrolo[2,3-d]pyrimidines, a subclass of pyrrolopyrimidines within the organic compounds. This compound is classified as an organoheterocyclic compound. In terms of its biological activity, abrocitinib acts as an inhibitor of four protein targets: Tyrosine-protein kinase JAK1, Tyrosine-protein kinase JAK2, Tyrosine-protein kinase JAK3, and Non-receptor tyrosine-protein kinase TYK2. Regarding its use and exposure, it is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically dermatological preparations. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁N₅O₂S

Average Molecular Mass

323.420 g/mol

Monoisotopic Mass

323.142 g/mol

CAS Registry Number

1622902-68-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1

InChI Identifier

InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

InChI Key

IUEWXNHSKRWHDY-PHIMTYICSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
412.0 Log mg/kg [230:730]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000315	Dermatological preparations?Dermatological preparations encompass a wide range of topical products, including creams, ointments, gels, and lotions, designed for the treatment of skin conditions.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.623 Applicability Domain 1.0 Statistical Significance 7.80e-04 Supporting Reference Compounds 961 E-value 6.07224
Click to view 3D structure	Tyrosine-protein kinase JAK1	P23458	Humans	Predicted (SEA)	Prediction Confidence Score 0.623 Applicability Domain 1.0 Statistical Significance 1.90e-04 Supporting Reference Compounds 368 E-value 1.47914
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.593 Applicability Domain 1.0 Statistical Significance 0.0011 Supporting Reference Compounds 1022 E-value 8.40772
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	Prediction Confidence Score 0.559 Applicability Domain 1.0 Statistical Significance 9.60e-04 Supporting Reference Compounds 657 E-value 7.47353
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.478 Applicability Domain 1.0 Statistical Significance 0.0152 Supporting Reference Compounds 1660 E-value 118.642
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 0.547 Statistical Significance 0.0284 Supporting Reference Compounds 1130 E-value 220.78
Click to view 3D structure	Serine/threonine-protein kinase 3	Q13188	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.397 Statistical Significance 0.0206 Supporting Reference Compounds 641 E-value 160.214
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 5	Q9Y4K4	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.397 Statistical Significance 0.026 Supporting Reference Compounds 557 E-value 202.174
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.397 Statistical Significance 0.0405 Supporting Reference Compounds 764 E-value 315.289
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.397 Statistical Significance 0.0348 Supporting Reference Compounds 811 E-value 271.305
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.397 Statistical Significance 0.033 Supporting Reference Compounds 834 E-value 256.669
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.397 Statistical Significance 0.026 Supporting Reference Compounds 681 E-value 202.719
Click to view 3D structure	Serine/threonine-protein kinase N2	Q16513	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.397 Statistical Significance 0.0257 Supporting Reference Compounds 567 E-value 200.072
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit delta	Q13557	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.397 Statistical Significance 0.0232 Supporting Reference Compounds 506 E-value 180.688
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.397 Statistical Significance 0.0377 Supporting Reference Compounds 707 E-value 293.414
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 2	Q12851	Humans	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.397 Statistical Significance 0.0325 Supporting Reference Compounds 657 E-value 253.088
Click to view 3D structure	Serine/threonine-protein kinase DCLK1	O15075	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.397 Statistical Significance 0.023 Supporting Reference Compounds 475 E-value 179.365
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 2	Q9HBH9	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.397 Statistical Significance 0.0272 Supporting Reference Compounds 550 E-value 211.828
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type 1D	Q8IU85	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.397 Statistical Significance 0.0151 Supporting Reference Compounds 235 E-value 117.708
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.397 Statistical Significance 0.0225 Supporting Reference Compounds 336 E-value 175.472
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit alpha	Q9UQM7	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.397 Statistical Significance 0.0155 Supporting Reference Compounds 271 E-value 120.978
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.397 Statistical Significance 0.0489 Supporting Reference Compounds 927 E-value 381.072
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type 1	Q14012	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.397 Statistical Significance 0.0256 Supporting Reference Compounds 518 E-value 199.683
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.397 Statistical Significance 0.0498 Supporting Reference Compounds 905 E-value 388.078
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.397 Statistical Significance 0.0367 Supporting Reference Compounds 735 E-value 285.862