Details of the Drug

General Information of Drug (ID: DM8VNYA)

Drug Name

1-[(n-but-1-ylamino)ethyl]-1,1-bisphosphonic acid

Synonyms

CHEMBL406087; SCHEMBL7538729; BDBM50374767; [2-(Butylamino)ethylidene]bisphosphonic acid; [2-(butylamino)-1-phosphono-ethyl]phosphonic 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)

261.149

Logarithm of the Partition Coefficient (xlogp)

-4.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C6H17NO6P2
IUPAC Name: [2-(butylamino)-1-phosphonoethyl]phosphonic acid
Canonical SMILES: CCCCNCC(P(=O)(O)O)P(=O)(O)O
InChI: InChI=1S/C6H17NO6P2/c1-2-3-4-7-5-6(14(8,9)10)15(11,12)13/h6-7H,2-5H2,1H3,(H2,8,9,10)(H2,11,12,13)
InChIKey: HFKAJGBERMPCOS-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 2-alkylaminoethyl-1,1-bisphosphonic acids against Trypanosoma cruzi and Toxoplasma gondii targeting farnesyl... Bioorg Med Chem. 2008 Mar 15;16(6):3283-90.