Details of the Drug

General Information of Drug (ID: DMBVDY5)

Drug Name

[2-(Imidazol-2-yl-thio)ethyl]-bisphosphonic acid

Synonyms

CHEMBL504429; [2-(Imidazol-2-yl-thio)ethyl]-bisphosphonic acid

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)

288.16

Logarithm of the Partition Coefficient (xlogp)

-2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C5H10N2O6P2S
IUPAC Name: [2-(1H-imidazol-2-ylsulfanyl)-1-phosphonoethyl]phosphonic acid
Canonical SMILES: C1=CN=C(N1)SCC(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C5H10N2O6P2S/c8-14(9,10)4(15(11,12)13)3-16-5-6-1-2-7-5/h1-2,4H,3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKey: KVMQBCIVXMEYRO-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.