Details of the Drug

General Information of Drug (ID: DMN1A70)

• Drug Name: PD-117596
• Synonyms: PD-117596-2

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 349.33
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C17H17F2N3O3
  IUPAC Name: 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
  Canonical SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)N)F)C(=O)O
  InChI: InChI=1S/C17H17F2N3O3/c18-12-5-10-14(13(19)15(12)21-4-3-8(20)6-21)22(9-1-2-9)7-11(16(10)23)17(24)25/h5,7-9H,1-4,6,20H2,(H,24,25)
  InChIKey: UHBXZNXCIZHGFF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122796
  CAS Number: 99734-98-2
  TTD ID: D03GQC

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]

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 800000523)
• [2] In vitro antibacterial activities of the fluoroquinolones PD 117596, PD 124816, and PD 127391. Diagn Microbiol Infect Dis. 1991 May-Jun;14(3):245-58.