Details of the Drug

General Information of Drug (ID: DM5TXY1)

Drug Name
7,8-Dihydroneopterin
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): 2 Molecular Weight (mw) 255.23
Logarithm of the Partition Coefficient (xlogp) -3.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C9H13N5O4
IUPAC Name
2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
Canonical SMILES
C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
InChIKey
YQIFAMYNGGOTFB-XINAWCOVSA-N
Cross-matching ID
PubChem CID
135398602
ChEBI ID
CHEBI:17001
CAS Number
1218-98-0
DrugBank ID
DB04425
TTD ID
D00RAK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Dihydroneopterinaldolase (Bact folB) TTG9CFY FOLB_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.