Details of the Drug

General Information of Drug (ID: DMW4KXQ)

Drug Name
4-phospho-D-erythronate
Synonyms
4-Phospho-D-erythronate; 4-phosphoerythronate; 4-phospho-D-erythronic acid; 4-Phospho D-Erythronate; 57229-25-1; CHEBI:49003; 4-O-phosphono-D-erythronic acid; (2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid; 2bet; AC1L9MYX; SCHEMBL420471; CHEMBL1160945; CTK1E1186; DTXSID70332305; ZINC3869897; DER; AKOS030570437; DB03108; FT-0673861; C03393; (2R,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid; [R-(R*,R*)]-2,3-Dihydroxy-4-(phosphonooxy)butanoic Acid; Butanoic acid, 2,3-dihydroxy-4-(phosphonooxy)-, (2R,3R)-
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) 216.08
Logarithm of the Partition Coefficient (xlogp) -3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C4H9O8P
IUPAC Name
(2R,3R)-2,3-dihydroxy-4-phosphonooxybutanoic acid
Canonical SMILES
C([C@H]([C@H](C(=O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
InChIKey
ZCZXOHUILRHRQJ-PWNYCUMCSA-N
Cross-matching ID
PubChem CID
449304
ChEBI ID
CHEMBL1160945
CAS Number
57229-25-1
DrugBank ID
DB03108
TTD ID
D0C4VG
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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 Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase. Bioorg Med Chem. 2010 Jul 15;18(14):5056-62.