Details of the Drug

General Information of Drug (ID: DMQ6POC)

Drug Name
Pyridoxamine-5'-Phosphate
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) 248.17
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C8H13N2O5P
IUPAC Name
[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=NC=C(C(=C1O)CN)COP(=O)(O)O
InChI
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1053
ChEBI ID
CHEBI:18335
CAS Number
529-96-4
DrugBank ID
DB02142
TTD ID
D01NBK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Branched-chain-amino-acid transaminase 2 (BCAT2) TTF9OQ6 BCAT2_HUMAN Inhibitor [1]
Mycobacterium Biosynthetic alanine racemase (MycB alr) TT6TMZU ALR_MYCSM Inhibitor [1]
Staphylococcus D-amino acid aminotransferase (Stap-coc dat) TTN6GE9 DAAA_STAHA 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.