Details of the Drug

General Information of Drug (ID: DM5LVIR)

Drug Name

[2-(6-Chloro-purin-9-yl)ethyl]-bisphosphonic acid

Synonyms

CHEMBL452354; [2-(6-Chloro-purin-9-yl)ethyl]-bisphosphonic acid; SCHEMBL3983260

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)

342.57

Logarithm of the Partition Coefficient (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C7H9ClN4O6P2
IUPAC Name: [2-(6-chloropurin-9-yl)-1-phosphonoethyl]phosphonic acid
Canonical SMILES: C1=NC2=C(C(=N1)Cl)N=CN2CC(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C7H9ClN4O6P2/c8-6-5-7(10-2-9-6)12(3-11-5)1-4(19(13,14)15)20(16,17)18/h2-4H,1H2,(H2,13,14,15)(H2,16,17,18)
InChIKey: SCQIYVIHMOWGRK-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_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
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

Molecular Expression Atlas (MEA)

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References

1	Design, synthesis, and biological evaluation of novel aminobisphosphonates possessing an in vivo antitumor activity through a gammadelta-T lymphocy... J Med Chem. 2008 Nov 13;51(21):6800-7.