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

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.