Details of the Drug

General Information of Drug (ID: DMCSPU4)

Drug Name
1-Deoxy-D-Xylulose-5-Phosphate
Synonyms
1-Deoxy-xylulose 5-phosphate; deoxyxylulose-5-phosphate; D-1-deoxyxylulose-5-P; 1-deoxy-D-threo-pentulose 5-phosphate; DXP; CHEBI:57792; 1-deoxy-5-O-phosphonato-D-xylulose; 1-deoxy-D-xylulose 5-phosphate(2-); 1-deoxy-D-xylulose 5-phosphate dianion
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) 214.11
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C5H11O7P
IUPAC Name
[(2R,3S)-2,3-dihydroxy-4-oxopentyl] dihydrogen phosphate
Canonical SMILES
CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O
InChI
InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1
InChIKey
AJPADPZSRRUGHI-RFZPGFLSSA-N
Cross-matching ID
PubChem CID
443201
ChEBI ID
CHEBI:16493
CAS Number
190079-18-6
UNII
I4C288B3TN
DrugBank ID
DB02496
TTD ID
D09JAO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Pyridoxal phosphate biosynthetic pdxJ (Bact pdxJ) TTHB48R PDXJ_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.