Details of the Drug

General Information of Drug (ID: DM98MXT)

Drug Name
[2-(Benzoimidazol-1-yl)ethyl]-bisphosphonic acid
Synonyms
CHEMBL457423; AC1NQQY7; [2-(Benzoimidazol-1-yl)ethyl]-bisphosphonic acid; [2-(benzoimidazol-1-yl)ethylidene]bisphosphonic acid; SCHEMBL20385726; BDBM50273716; 847738-31-2; [2-(benzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid; Phosphonic acid, [2-(1H-benzimidazol-1-yl)ethylidene]bis-; [2-(benzimidazol-1-yl)-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): 1 Molecular Weight (mw) 306.15
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C9H12N2O6P2
IUPAC Name
[2-(benzimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
Canonical SMILES
C1=CC=C2C(=C1)N=CN2CC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H12N2O6P2/c12-18(13,14)9(19(15,16)17)5-11-6-10-7-3-1-2-4-8(7)11/h1-4,6,9H,5H2,(H2,12,13,14)(H2,15,16,17)
InChIKey
ISSICOMKRRPVPD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5277505
TTD ID
D0P2BY

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 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.