Details of the Drug

General Information of Drug (ID: DMDK7CL)

• Drug Name: AN-2898
• Synonyms: PDE4 inhibitor (topical, psoriasis/atopic dermatitis), Anacor

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Phase 2	[1]

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 276.06
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 2
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 5
• Chemical Identifiers:
  Formula: C15H9BN2O3
  IUPAC Name: 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
  Canonical SMILES: B1(C2=C(CO1)C=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N)O
  InChI: InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
  InChIKey: UBMGTTRDNUKZMT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24806574
  CAS Number: 906673-33-4
  TTD ID: D00JED

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[2]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[2]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Atopic dermatitis
• ICD Disease Classification: EA80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

References

• [1] ClinicalTrials.gov (NCT01301508) Efficacy and Safety of AN2898 and AN2728 Topical Ointments to Treat Mild-to-Moderate Atopic Dermatitis. U.S. National Institutes of Health.
• [2] An assessment of the genetic toxicology of novel boron-containing therapeutic agents. Environ Mol Mutagen. 2013 Jun;54(5):338-46.