Details of the Drug

General Information of Drug (ID: DMUJC2E)

Drug Name

2'-aminoimidazolylmethyluracils

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): 0

Molecular Weight (mw)

243.65

Topological Polar Surface Area (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C8H10ClN5O2
IUPAC Name: 6-[(2-amino-1,2-dihydroimidazol-3-yl)methyl]-5-chloro-1H-pyrimidine-2,4-dione
Canonical SMILES: C1=CN(C(N1)N)CC2=C(C(=O)NC(=O)N2)Cl
InChI: InChI=1S/C8H10ClN5O2/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10/h1-2,7,11H,3,10H2,(H2,12,13,15,16)
InChIKey: VDNGDZIPDSUEKT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thymidine phosphorylase (TYMP)	TTO0IB8	TYPH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Thymidine phosphorylase (TYMP)	DTT	TYMP	6.50E-01	-0.03	-0.25

Molecular Expression Atlas (MEA)

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References

1	Potential tumor-selective nitroimidazolylmethyluracil prodrug derivatives: inhibitors of the angiogenic enzyme thymidine phosphorylase. J Med Chem. 2003 Jan 16;46(2):207-9.
2	Enzymatic activities of uridine and thymidine phosphorylase in normal and cancerous uterine cervical tissues. Hum Cell. 2007 Nov;20(4):107-10.
3	Design and synthesis of novel 5,6-disubstituted uracil derivatives as potent inhibitors of thymidine phosphorylase. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1335-7.
4	The role of phosphate in the action of thymidine phosphorylase inhibitors: Implications for the catalytic mechanism. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1648-51.
5	Discovery of 5-substituted-6-chlorouracils as efficient inhibitors of human thymidine phosphorylase. J Med Chem. 2007 Nov 29;50(24):6016-23.
6	5'-O-tritylinosine and analogues as allosteric inhibitors of human thymidine phosphorylase. J Med Chem. 2006 Sep 7;49(18):5562-70.