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]
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

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.