Details of the Drug

General Information of Drug (ID: DMFO7UC)

Drug Name
PMID12014956C12
Synonyms AC1NV8HB; GTPL3192; BDBM50113287
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 399.36
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H31NO7P2
IUPAC Name
3-[[(3E)-4,8-dimethylnona-3,7-dienyl]-methylamino]propyl phosphono hydrogen phosphate
Canonical SMILES
CC(=CCC/C(=C/CCN(C)CCCOP(=O)(O)OP(=O)(O)O)/C)C
InChI
InChI=1S/C15H31NO7P2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-22-25(20,21)23-24(17,18)19/h8,10H,5-7,9,11-13H2,1-4H3,(H,20,21)(H2,17,18,19)/b15-10+
InChIKey
PNEIVJAQBZSMGD-XNTDXEJSSA-N
Cross-matching ID
PubChem CID
5473007
TTD ID
D02PVD

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 Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates and diphosphates: a potential route to new bone antiresorption and antiparasitic agents. J Med Chem. 2002 May 23;45(11):2185-96.