Details of the Drug

General Information of Drug (ID: DM3VT8M)

Drug Name

[2-(Purin-9-yl)ethyl]-bisphosphonic acid

Synonyms

CHEMBL457424; [2-(Purin-9-yl)ethyl]-bisphosphonic acid; SCHEMBL3976006

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)

308.13

Logarithm of the Partition Coefficient (xlogp)

-3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C7H10N4O6P2
IUPAC Name: (1-phosphono-2-purin-9-ylethyl)phosphonic acid
Canonical SMILES: C1=C2C(=NC=N1)N(C=N2)CC(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C7H10N4O6P2/c12-18(13,14)6(19(15,16)17)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4,6H,2H2,(H2,12,13,14)(H2,15,16,17)
InChIKey: JGHPTTVGCUEGGI-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.