Details of the Drug

General Information of Drug (ID: DMBE0CT)

• Drug Name: Shikimate-3-Phosphate
• Synonyms: shikimate-3-phosphate; 3-phosphoshikimic acid; Shikimate 5-phosphate; Shikimate 3-phosphate; 63959-45-5; CHEBI:17052; (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid; rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid; S3P; AC1L3TPD; Shikimic acid 3-phosphate; AC1Q6RU9; SCHEMBL67425; CHEMBL95193; CTK2F4097; BDBM100283; ZINC3870237; DB04328; 1-cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-,(3r,4s,5r)-; FT-0674570; C03175; 3-Phosphoshikimic acid lithium salt, &gt

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 254.13
  Logarithm of the Partition Coefficient (xlogp); -2.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C7H11O8P
  IUPAC Name: (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
  Canonical SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
  InChI: InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
  InChIKey: QYOJSKGCWNAKGW-PBXRRBTRSA-N
• Cross-matching ID:
  PubChem CID: 121947
  ChEBI ID: CHEMBL17052
  CAS Number: 63959-45-5
  DrugBank ID: DB04328
  TTD ID: D0ZS5F
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Phosphoshikimate1-carboxyvinyltransferase (Bact aroA)	TTB30PF	AROA_ECOLI	Inhibitor	[1]

References

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