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
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.