Details of the Drug

General Information of Drug (ID: DMMH179)

• Drug Name: (C8-S)-Hydantocidin 5'-Phosphate
• Synonyms: (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE; 1qf5; AC1NRD1T; DB04460; 5-{(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]non-3-yl}-N-hydroxy-N-(hydroxymethyl)-L-norvaline; (2S)-5-[(1R,2S,3R,5S)-1,2-dihydroxy-6,8-dioxo-3-(phosphonooxymethyl)-4-oxa-7,9-diazaspiro[4.4]nonan-7-yl]-2-[hydroxy(hydroxymethyl)amino]pentanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 459.3
  Logarithm of the Partition Coefficient (xlogp); -7.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C13H22N3O13P
  IUPAC Name: (2S)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-(phosphonooxymethyl)-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[hydroxy(hydroxymethyl)amino]pentanoic acid
  Canonical SMILES: C(C[C@@H](C(=O)O)N(CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O
  InChI: InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1
  InChIKey: MAXSFYCTFIBEAR-FUIMDIGMSA-N
• Cross-matching ID:
  PubChem CID: 5289306
  DrugBank ID: DB04460
  TTD ID: D0M5WP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Adenylosuccinate synthetase (Malaria Adss)	TTYQ4AE	PURA_PLAFA	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.