Details of the Drug

General Information of Drug (ID: DM4YA63)

• Drug Name: Ro-23-9424
• Synonyms: Ro-23-9424

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 764.8
  Logarithm of the Partition Coefficient (xlogp); -1.5
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 19
• Chemical Identifiers:
  Formula: C31H31F3N8O8S2
  IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  Canonical SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N/OC)/C6=CSC(=N6)N)SC4)C(=O)O)CCF)F
  InChI: InChI=1S/C31H31F3N8O8S2/c1-39-5-7-40(8-6-39)24-17(33)9-15-23(19(24)34)41(4-3-32)10-16(25(15)43)30(48)50-11-14-12-51-28-21(27(45)42(28)22(14)29(46)47)37-26(44)20(38-49-2)18-13-52-31(35)36-18/h9-10,13,21,28H,3-8,11-12H2,1-2H3,(H2,35,36)(H,37,44)(H,46,47)/b38-20+/t21-,28-/m1/s1
  InChIKey: IKYGJSBKPPIKJK-YZURVANNSA-N
• Cross-matching ID:
  PubChem CID: 6918090
  TTD ID: D0K4ED

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 800000529)
• [2] Mode of action of the dual-action cephalosporin Ro 23-9424. Antimicrob Agents Chemother. 1989 Jul;33(7):1067-71.