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
UNII
W31WK7B8U0
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.