Details of the Drug

General Information of Drug (ID: DMQU4XM)

Drug Name
7,8-dihydrobiopterin
Synonyms
Quinonoid dihydrobiopterin; q-BH2; L-erythro-q-dihydrobiopterin; dihydrobiopterin; L-erythro-7,8-Dihydrobiopterin; L-erythro-dihydrobiopterin; 7,8-Dihydro-L-biopterin; 6779-87-9; 2-amino-6-((1r,2s)-1,2-dihydroxypropyl)-7,8-dihydro-4(1h)-pteridinone; 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one; 2toh; 4(1H)-pteridinone, 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-; 4(1H)-Pteridinone, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-, [S-(R*,S*)]-; 4(1H)-Pteridinone; 7,8-Dihydro-L-Biopterin
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) 239.23
Logarithm of the Partition Coefficient (xlogp) -2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H13N5O3
IUPAC Name
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one
Canonical SMILES
C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O
InChI
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
InChIKey
FEMXZDUTFRTWPE-DZSWIPIPSA-N
Cross-matching ID
PubChem CID
135398687
ChEBI ID
CHEMBL43029
CAS Number
6779-87-9
DrugBank ID
DB04400
TTD ID
D0F3XT
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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 [2]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [1]
Tyrosine 3-monooxygenase (TH) TTUHP71 TY3H_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Amyloid-beta precursor protein (APP) OTKFD7R4 A4_HUMAN Regulation of Drug Effects [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine 3-monooxygenase (TH) DTT TH 9.10E-04 -2.73 -1.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Activation of PPAR prevents endothelial dysfunction induced by overexpression of amyloid- precursor protein. Cardiovasc Res. 2012 Dec 1;96(3):504-12. doi: 10.1093/cvr/cvs266. Epub 2012 Aug 10.