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]
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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: CHEBI:43029
CAS Number: 6779-87-9
TTD ID: D0F3XT

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.