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
UNII
DMM8663H2R
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)