Details of the Drug

General Information of Drug (ID: DM8NODR)

Drug Name
ATI-502
Synonyms
ifidancitinib; UNII-R105E71J13; R105E71J13; A-301; 5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one; Ifidancitinib [INN]; SCHEMBL342002; CHEMBL4594441; GTPL10638; 2(3H)-Benzoxazolone, 5-((2-((4-fluoro-3-methoxy-5-methylphenyl)amino)-5-methyl-4-pyrimidinyl)amino)-; 5-((2-((4-Fluoro-3-methoxy-5-methylphenyl)amino)-5-methyl-4-pyrimidinyl)amino)-2(3H)-benzoxazolone; 5-((2-(4-Fluoro-3-methoxy-5-methylphenylamino)-5-methylpyrimidin-4-yl)amino)benzo(d)oxazol-2(3H)-one; 5-(2-(4-fluoro-3-methoxy-5-methylphenylamino)-5-methylpyrimidin-4-ylamino)benzo[d]oxazol-2(3h)-one
Indication
Disease Entry ICD 11 Status REF
Alopecia ED70 Phase 2 [1]
Atopic dermatitis EA80 Phase 2 [1]
Vitiligo ED63.0 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 395.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H18FN5O3
IUPAC Name
5-[[2-(4-fluoro-3-methoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
Canonical SMILES
CC1=CC(=CC(=C1F)OC)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(=O)N4)C
InChI
InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
InChIKey
OYFMQDVLFYKOPZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46851625
CAS Number
1236667-40-5
UNII
R105E71J13
DrugBank ID
DB16191
TTD ID
D6N5UC
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [1]
Tyrosine-protein kinase (PTK) TTJSQEF NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alopecia
ICD Disease Classification ED70
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Janus kinase 1 (JAK-1) DTT JAK1 6.35E-07 -0.28 -1.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03759340) ATI-502 Topical Solution for the Treatment of Alopecia Areata (AA), Alopecia Universalis (AU) and Alopecia Totalis (AT). U.S. National Institutes of Health.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)