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
CHEMBL17001
CAS Number
1218-98-0
DrugBank ID
DB04425
TTD ID
D00RAK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.