Details of the Drug

General Information of Drug (ID: DM2TF9P)

Drug Name
BMY-40062
Synonyms 1-(tert-Butyl)-7-(1R,4R-2,5-diazabicyclo[2.2.1]hept-2-yl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 360.4
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H21FN4O3
IUPAC Name
1-tert-butyl-7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Canonical SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3C[C@H]4C[C@@H]3CN4)F)C(=O)O
InChI
InChI=1S/C18H21FN4O3/c1-18(2,3)23-8-12(17(25)26)14(24)11-5-13(19)16(21-15(11)23)22-7-9-4-10(22)6-20-9/h5,8-10,20H,4,6-7H2,1-3H3,(H,25,26)/t9-,10-/m1/s1
InChIKey
KNHLHFDFFDCJJR-NXEZZACHSA-N
Cross-matching ID
PubChem CID
163995
CAS Number
116143-32-9
TTD ID
D0C7FN
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
Bacterial DNA gyrase (Bact gyrase) TTN6J5F GYRA_STAAU ; GYRB_STAAU Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000465)
2 Relationships among antibacterial activity, inhibition of DNA gyrase, and intracellular accumulation of 11 fluoroquinolones. Antimicrob Agents Chemother. 1992 Dec;36(12):2622-7.