Details of the Drug

General Information of Drug (ID: DM3FCAI)

Drug Name
N-(5'-Phosphopyridoxyl)-D-Alanine
Synonyms
N-(5'-Phosphopyridoxyl)-D-alanine; N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE; N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine; 2bmk; AC1L9K6I; SCHEMBL4997474; CHEBI:44743; DB01993; N-[2-Methyl-3-hydroxy-5-(phosphonooxymethyl)pyridine-4-ylmethyl]-D-alanine; (2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic
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) 320.24
Logarithm of the Partition Coefficient (xlogp) -3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C11H17N2O7P
IUPAC Name
(2R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid
Canonical SMILES
CC1=NC=C(C(=C1O)CN[C@H](C)C(=O)O)COP(=O)(O)O
InChI
InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1
InChIKey
WACJCHFWJNNBPR-SSDOTTSWSA-N
Cross-matching ID
PubChem CID
446862
ChEBI ID
CHEBI:44743
DrugBank ID
DB01993
TTD ID
D0I7PG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Biosynthetic alanine racemase (MycB alr) TT6TMZU ALR_MYCSM 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.