Details of the Drug

General Information of Drug (ID: DMTFE9Y)

Drug Name
AFN-1252
Synonyms
API-1252; API-1401; Antibacterial therapeutics, Affinium; Antibacterials, Affinium; Bacterial fatty acid biosynthesis inhibitors, Affinium; Galapagos program, Affinium; Antibacterial therapeutics, Affinium/GSK; Antibacterials, Affinium/GSK; FabI inhibitors (antibacterial), Affinium; AFN-1252 (oral, bacterial infection); AFN-1252 (oral, bacterial infection), Affinium
Indication
Disease Entry ICD 11 Status REF
Staphylococcus infection 1B5Y Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 375.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H21N3O3
IUPAC Name
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
Canonical SMILES
CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(NC(=O)CC4)N=C3
InChI
InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
InChIKey
QXTWSUQCXCWEHF-JXMROGBWSA-N
Cross-matching ID
PubChem CID
10407120
CAS Number
620175-39-5
UNII
T3O718IKKM
DrugBank ID
DB12658
TTD ID
D00HYK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Enoyl ACP reductase (Stap-coc fabI) TTZBRVL FABI_STAA8 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Activity of AFN-1252, a novel FabI inhibitor, against Staphylococcus aureus in an in vitro pharmacodynamic model simulating human pharmacokinetics. J Chemother. 2013 Feb;25(1):32-5.