Details of the Drug

General Information of Drug (ID: DMQMZ0Y)

Drug Name

5'-phenylthio-ImmH

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): 0

Molecular Weight (mw)

358.4

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H18N4O3S
IUPAC Name: 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Canonical SMILES: C1=CC=C(C=C1)SC[C@@H]2[C@H]([C@H]([C@@H](N2)C3=CNC4=C3N=CNC4=O)O)O
InChI: InChI=1S/C17H18N4O3S/c22-15-11(7-25-9-4-2-1-3-5-9)21-13(16(15)23)10-6-18-14-12(10)19-8-20-17(14)24/h1-6,8,11,13,15-16,18,21-23H,7H2,(H,19,20,24)/t11-,13+,15-,16+/m1/s1
InChIKey: RILVLBFFRDXSEY-JMGFVUJMSA-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	Immucillins in custom catalytic-site cavities. Bioorg Med Chem Lett. 2008 Nov 15;18(22):5900-3.