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]
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL4467344
CAS Number
906673-33-4
UNII
6O60L94RMB
DrugBank ID
DB16039
TTD ID
D00JED
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.