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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:49003
CAS Number: 57229-25-1
DrugBank ID: DB03108
TTD ID: D0C4VG

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.