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
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.