Details of the Drug

General Information of Drug (ID: DMS1QM8)

Drug Name

PMID17975902C5e

Synonyms

GTPL3169; BDBM50225999

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

285.1

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C7H10FNO6P2
IUPAC Name: (1-fluoro-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
Canonical SMILES: C1=CC(=CN=C1)CC(F)(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C7H10FNO6P2/c8-7(16(10,11)12,17(13,14)15)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,10,11,12)(H2,13,14,15)
InChIKey: HHDUHWLBPDOLIL-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	Synthesis and biological evaluation of alpha-halogenated bisphosphonate and phosphonocarboxylate analogues of risedronate. J Med Chem. 2007 Nov 29;50(24):5967-75.