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
• #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
  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 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

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)