Details of the Drug

General Information of Drug (ID: DM4ABTN)

• Drug Name: 1-[(n-hex-1-ylamino)ethyl]-1,1-bisphosphonic acid
• Synonyms: CHEMBL259192; [2-(Hexylamino)ethane-1,1-Diyl]bis(Phosphonic Acid); 1-[(n-hex-1-ylamino)ethyl]-1,1-bisphosphonic acid; SCHEMBL8674064; BDBM50341917; 2-(hexylamino)ethane-1,1-diyldiphosphonic acid; [2-(hexylamino)-1-phosphono-ethyl]phosphonic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 289.2
  Logarithm of the Partition Coefficient (xlogp); -3.6
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C8H21NO6P2
  IUPAC Name: [2-(hexylamino)-1-phosphonoethyl]phosphonic acid
  Canonical SMILES: CCCCCCNCC(P(=O)(O)O)P(=O)(O)O
  InChI: InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)
  InChIKey: QDLXIUDMSHZYCG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 19689034
  TTD ID: D01GAR

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]

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

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.