Details of the Drug

General Information of Drug (ID: DM4ZY79)

Drug Name
[Pterin-6-Yl Methanyl]-Phosphonophosphate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 353.12
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C7H9N5O8P2
IUPAC Name
(2-amino-4-oxo-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate
Canonical SMILES
C1=C(N=C2C(=O)NC(=NC2=N1)N)COP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)
InChIKey
AMDUVUKDRBIVAH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135440058
CAS Number
6863-06-5
UNII
H4K6WCP5DQ
DrugBank ID
DB04047
TTD ID
D03BIT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Dihydropteroate synthetase (Bact folP) TT4ILYC DHPS_ECOLI Inhibitor [1]
Bacterial Hydroxymethyl-dihydropterin pyrophosphokinase (Bact folK) TT38ECI HPPK_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.