Details of the Drug

General Information of Drug (ID: DM8J29L)

Drug Name

Abrocitinib

Synonyms

PF-04965842

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Approved	[1]
Lupus	4A40	Phase 2	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

323.42

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H21N5O2S
IUPAC Name: N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
Canonical SMILES: CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3
InChI: 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)
InChIKey: IUEWXNHSKRWHDY-UHFFFAOYSA-N

Cross-matching ID

Repurposed Drugs (RPD)

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Janus kinase 1 (JAK-1)	TT6DM01	JAK1_HUMAN	Inhibitor	[1]
Janus kinase 2 (JAK-2)	TTRMX3V	JAK2_HUMAN	Inhibitor	[1]
Janus kinase 3 (JAK-3)	TTT7PJU	JAK3_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase (PTK)	TTJSQEF	NOUNIPROTAC	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 213871.
2	ClinicalTrials.gov (NCT02201524) Study to Evaluate PF-04965842 in Patients With Moderate to Severe Psoriasis. U.S. National Institutes of Health.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)