Details of the Drug

General Information of Drug (ID: DM1QXFI)

Drug Name
PMID18800762C19
Synonyms bisphosphonate, 19; GTPL3193; BDBM25263
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) 438.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H32O8P2
IUPAC Name
[2-(3-decoxyphenyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
Canonical SMILES
CCCCCCCCCCOC1=CC=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C18H32O8P2/c1-2-3-4-5-6-7-8-9-13-26-17-12-10-11-16(14-17)15-18(19,27(20,21)22)28(23,24)25/h10-12,14,19H,2-9,13,15H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKey
MHLLAPRPDYGFFU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25023868
TTD ID
D0C9LF

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: a crystallographic and computational investigation. J Med Chem. 2008 Sep 25;51(18):5594-607.