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
Structure
3D MOL 2D MOL
#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
CHEBI:17052
CAS Number
63959-45-5
DrugBank ID
DB04328
TTD ID
D0ZS5F

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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