Details of the Drug

General Information of Drug (ID: DMT3S10)

Drug Name
AN0128
Synonyms
Bis(3-chloro-4-methyl-phenyl)boranyl 3-hydroxypyridine-2-carboxylate; 2-Pyridinecarboxylic acid, 3-hydroxy-, anhydride with bis(3-chloro-4-methylphenyl)borinic acid; 3-Hydroxypyridine-2-carbonyloxy-bis(3-chloro-4-methylphenyl)borane
Indication
Disease Entry ICD 11 Status REF
Atopic dermatitis EA80 Phase 2 [1]
Psoriatic disorder EA90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 400.1
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 5
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C20H16BCl2NO3
IUPAC Name
bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
Canonical SMILES
B(C1=CC(=C(C=C1)C)Cl)(C2=CC(=C(C=C2)C)Cl)OC(=O)C3=C(C=CC=N3)O
InChI
InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKey
ZTLSOLUCMQEGEA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11704019
CAS Number
872044-70-7
DrugBank ID
DB05054
TTD ID
D03VPJ
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
Tumor necrosis factor (TNF) TTF8CQI TNFA_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Tumor necrosis factor (TNF) DTT TNF 8.51E-01 0.05 0.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Anacor Pharmaceuticals.
2 Inhibition of experimental periodontitis by a topical boron-based antimicrobial. J Dent Res. 2008 Feb;87(2):148-52.