KEGG   DRUG: Abrocitinib
Entry
D11400                      Drug                                   

Name
Abrocitinib (JAN/USAN)
Formula
C14H21N5O2S
Exact mass
323.1416
Mol weight
323.4138
Structure
Efficacy
Anti-inflammatory, Janus kinase (JAK) inhibitor
Comment
Treatment of atopic dermatitis
Target
JAK1 [HSA:3716] [KO:K11217]
  Pathway
hsa04630  JAK-STAT signaling pathway
hsa04658  Th1 and Th2 cell differentiation
Brite
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   JAK family
    JAK1
     D11400  Abrocitinib (JAN/USAN)
Other DBs
CAS: 1622902-68-4
PubChem: 384585378
ChEMBL: CHEMBL3655081
PDB-CCD: D7D[PDBj]
LinkDB
KCF data

ATOM        22
            1   C8y C    12.9500  -16.9400
            2   C8y C    12.9500  -18.3400
            3   N5x N    11.7600  -19.0400
            4   C8x C    10.5000  -18.3400
            5   N5x N    10.5000  -16.9400
            6   C8y C    11.7600  -16.2400
            7   N4x N    14.2815  -18.7726
            8   C8x C    15.1044  -17.6400
            9   C8x C    14.2815  -16.5074
            10  N1c N    11.7772  -14.8401
            11  C1a C    12.9851  -14.1624
            12  C1y C    10.5608  -14.1176
            13  C1x C    10.2211  -12.7842
            14  C1y C     8.8877  -13.1238
            15  C1x C     9.2273  -14.4573
            16  N1b N     7.6710  -12.4015
            17  S4a S     6.4772  -13.0717
            18  C1b C     5.3056  -12.3762
            19  O3c O     5.7772  -14.2841
            20  O3c O     7.1772  -14.2841
            21  C1b C     4.0900  -13.0587
            22  C1a C     2.8784  -12.3392
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    6  10 1
            12   10  11 1
            13   12  10 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   12  15 1
            18   14  16 1 #Up
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2
            23   18  21 1
            24   21  22 1

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