Details of the Drug

General Information of Drug (ID: DMINZ4W)

Drug Name
Tetrahydrobiopterin
Synonyms
tetrahydrobiopterin; 17528-72-2; 5,6,7,8-tetrahydrobiopterin; BRN 0544742; CHEBI:15372; 5,6,7,8-Tetrahydro-2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone; L-erythro-2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinon; (1R,2S)-(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-1,2-propandiol; 5,6,7,8-erythro-tetrahydrobiopterin; 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one; Dapropterin; Phenoptin
Indication
Disease Entry ICD 11 Status REF
Malnutrition 5B50-5B71 Approved [1]
Therapeutic Class
Dietary supplement
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 241.25
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C9H15N5O3
IUPAC Name
2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
Canonical SMILES
CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
InChI
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
InChIKey
FNKQXYHWGSIFBK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135402045
ChEBI ID
CHEMBL15372
CAS Number
17528-72-2
TTD ID
D0Q9YT
INTEDE ID
DR2018
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine 3-monooxygenase (TH) TTUHP71 TY3H_HUMAN Cofactor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Tryptophan 5-hydroxylase 2 (TPH2)
Main DME 		DER6XYF TPH2_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Malnutrition
ICD Disease Classification 5B50-5B71
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
Tryptophan 5-hydroxylase 2 (TPH2) DME TPH2 6.46E-01 -5.97E-02 -5.03E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5276).
2 Biochemistry of postmortem brains in Parkinson's disease: historical overview and future prospects. J Neural Transm Suppl. 2007;(72):113-20.
3 Characterization of wild-type and mutant forms of human tryptophan hydroxylase 2. J Neurochem. 2007 Mar;100(6):1648-57.