Details of the Drug

General Information of Drug (ID: DMZJH23)

Drug Name
REP8839
Synonyms REP-8839; SB-682150; 2-[3-[4-Bromo-5-(1-fluorovinyl)-3-methylthien-2-ylmethylamino]propylamino]quinolin-4(1H)-one
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Phase 1 [1]
Affected Organisms
Bacteria
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 450.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H21BrFN3OS
IUPAC Name
2-[3-[[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
Canonical SMILES
CC1=C(SC(=C1Br)C(=C)F)CNCCCNC2=CC(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
InChIKey
BGJMKHPWCFXMOW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9868368
CAS Number
757942-43-1
DrugBank ID
DB05224
TTD ID
D01GXL
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Streptococcus Methionyl-tRNA synthetase (Stre-coc metG) TTOJ46K SYM_STRP1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antibacterial activity of REP8839, a new antibiotic for topical use. Antimicrob Agents Chemother. 2005 Oct;49(10):4247-52.