Details of the Drug

General Information of Drug (ID: DM9ZK0D)

Drug Name
1-[(n-oct-1-ylamino)ethyl]-1,1-bisphosphonic acid
Synonyms CHEMBL260601; 1-[(n-oct-1-ylamino)ethyl]-1,1-bisphosphonic acid; SCHEMBL11418940; BDBM50341916; 2-(octylamino)ethane-1,1-diyldiphosphonic acid; [2-(octylamino)-1-phosphono-ethyl]phosphonic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 317.26
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H25NO6P2
IUPAC Name
[2-(octylamino)-1-phosphonoethyl]phosphonic acid
Canonical SMILES
CCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C10H25NO6P2/c1-2-3-4-5-6-7-8-11-9-10(18(12,13)14)19(15,16)17/h10-11H,2-9H2,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
NTUHKTMOLKDMDP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44451417
TTD ID
D0B9ZZ

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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.