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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 395.4
Topological Polar Surface Area (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

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]
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 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2049).
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.
6 Clinical pipeline report, company report or official report of Aclaris Therapeutics.
7 Inhibitors of JAK-family kinases: an update on the patent literature 2013-2015, part 1.Expert Opin Ther Pat. 2017 Feb;27(2):127-143.
8 2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
9 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
10 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2047).
11 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12 Clinical pipeline report, company report or official report of Concert Pharmaceuticals.