Details of the Drug

General Information of Drug (ID: DMB1QCY)

Drug Name
6-Phosphogluconic Acid
Synonyms
6-phosphogluconic acid; 6-Phosphogluconate; 921-62-0; 6-phospho-D-gluconic acid; 6-phospho-D-gluconate; 6-O-phosphono-D-gluconic acid; Gluconic acid-6-phosphate; (2R,3S,4R,5R)-2,3,4,5-Tetrahydroxy-6-(phosphonooxy)hexanoic acid; UNII-W31WK7B8U0; D-Gluconic acid 6-(dihydrogen phosphate); CHEBI:48928; W31WK7B8U0; CHEMBL1230513; BIRSGZKFKXLSJQ-SQOUGZDYSA-N; 1pgp; 6PG; 6-phosphogluconic acid barium salt; C6H13O10P; 6-p-gluconate; EINECS 213-069-9; D-Gluconic acid, 6-(dihydrogen phosphate); bmse000198; AC1Q6RV2; AC1L3M6P; SCHEMBL50297
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): 2 Molecular Weight (mw) 276.14
Logarithm of the Partition Coefficient (xlogp) -4.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C6H13O10P
IUPAC Name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid
Canonical SMILES
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
InChIKey
BIRSGZKFKXLSJQ-SQOUGZDYSA-N
Cross-matching ID
PubChem CID
91493
ChEBI ID
CHEBI:48928
CAS Number
921-62-0
DrugBank ID
DB02076
TTD ID
D0E4AN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphogluconate dehydrogenase (PGD) TTZ3IFB 6PGD_HUMAN 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.