Details of the Drug

General Information of Drug (ID: DMK52UH)

Drug Name

5'-methylthio-immucillin-H

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

282.32

Logarithm of the Partition Coefficient (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C11H14N4O3S
IUPAC Name: 6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methylsulfanylpyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Canonical SMILES: CS[C@@H]1[C@H]([C@H]([C@@H](N1)C2=CC3=C(N2)C(=O)NC=N3)O)O
InChI: InChI=1S/C11H14N4O3S/c1-19-11-9(17)8(16)6(15-11)5-2-4-7(14-5)10(18)13-3-12-4/h2-3,6,8-9,11,14-17H,1H3,(H,12,13,18)/t6-,8-,9-,11+/m0/s1
InChIKey: ZXECYVBSYKBAAH-MRQALGCZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Purine nucleoside phosphorylase (PNP)	TTMCF1Y	PNPH_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
Purine nucleoside phosphorylase (PNP)	DTT	PNP	3.67E-04	1.95	2.55

Molecular Expression Atlas (MEA)

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References

1	Exploring new inhibitors of Plasmodium falciparum purine nucleoside phosphorylase. Eur J Med Chem. 2010 Nov;45(11):5140-9.