Details of the Drug

General Information of Drug (ID: DM9N0RH)

• Drug Name: PLATENSIMYCIN
• Synonyms: PLATENSIMYCIN; (-)-Platensimycin; UNII-Q3DQ78KOFY; Q3DQ78KOFY; CHEBI:68236; PMN; 835876-32-9; 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid; CHEMBL411278; MolPort-044-561-275; ZINC29050726; DB08407; NCGC00183212-01; C20132; 34063-EP2311453A1; 34063-EP2281819A1; 34063-EP2295055A2; 34063-EP2292233A2; Benzoic acid, 3-((3-((1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzox

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 441.5
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H27NO7
  IUPAC Name: 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
  Canonical SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2
  InChI: InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
  InChIKey: CSOMAHTTWTVBFL-OFBLZTNGSA-N
• Cross-matching ID:
  PubChem CID: 6857724
  ChEBI ID: CHEBI:68236
  CAS Number: 835876-32-9
  DrugBank ID: DB08407
  TTD ID: D0D9YU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF)	TTRFV0W	FABF_ECOLI	Inhibitor	[1]

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.