Details of the Drug

General Information of Drug (ID: DMK2FOX)

Drug Name

MT-Immucillin-H

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)

297.36

Logarithm of the Partition Coefficient (xlogp)

-2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H17N4O3S+
IUPAC Name: 7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-3,7a-dihydropyrrolo[3,2-d]pyrimidin-4-one
Canonical SMILES: CSC[C@H]1[C@@H]([C@H]([C@@H]([NH2+]1)C2=CN=C3C2N=CNC3=O)O)O
InChI: InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6-8,10-11,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,7?,8-,10-,11-/m0/s1
InChIKey: BRUVQLYKVACVPE-KTEKBNEVSA-O

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	Plasmodium falciparum purine nucleoside phosphorylase: crystal structures, immucillin inhibitors, and dual catalytic function. J Biol Chem. 2004 Apr 30;279(18):18103-6.