Details of the Drug

General Information of Drug (ID: DMFO2G5)

Drug Name
Afabicin
Synonyms
UNII-DMM8663H2R; DMM8663H2R; 1518800-35-5; Afabicin [INN]; SCHEMBL15479062; SCHEMBL16262317; (6-((1E)-3-(Methyl((3-methyl-1-benzofuran-2-yl)methyl)amino)-3-oxoprop-1-en-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)methyl dihydrogen phosphate; 2-Propenamide, N-methyl-N-((3-methyl-2-benzofuranyl)methyl)-3-(5,6,7,8-tetrahydro-7-oxo-8-((phosphonooxy)methyl)-1,8-naphthyridin-3-yl)-, (2E)-
Indication
Disease Entry ICD 11 Status REF
Acute bacterial skin infection 1C41 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 485.4
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H24N3O7P
IUPAC Name
[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O
InChI
InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+
InChIKey
HFYMDQMXVPJNTH-VQHVLOKHSA-N
Cross-matching ID
PubChem CID
72696796
CAS Number
1518800-35-5
DrugBank ID
DB15268
TTD ID
D0D8UM

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 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)