Details of the Drug

General Information of Drug (ID: DM2395E)

Drug Name
P'-geranyl 3,5,9-trihydroxy-3-methylnonanate 9-diphosphate
Synonyms GTPL5621; P'-geranyl 3,5,9-trihydroxy-3-methylnonanate 9-diphosphate; 9-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methylnonanoic acid
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): 3 Molecular Weight (mw) 516.5
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C20H38O11P2
IUPAC Name
9-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methylnonanoic acid
Canonical SMILES
CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)OCCCCC(CC(C)(CC(=O)O)O)O)/C)C
InChI
InChI=1S/C20H38O11P2/c1-16(2)8-7-9-17(3)11-13-30-33(27,28)31-32(25,26)29-12-6-5-10-18(21)14-20(4,24)15-19(22)23/h8,11,18,21,24H,5-7,9-10,12-15H2,1-4H3,(H,22,23)(H,25,26)(H,27,28)/b17-11+
InChIKey
PMUQIJKCGIYWGT-GZTJUZNOSA-N
Cross-matching ID
PubChem CID
11650985
TTD ID
D01ENO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Diphosphomevalonate decarboxylase (MVD) TTE5J6X MVD1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5621).
2 Bifunctional inhibitors of mevalonate kinase and mevalonate 5-diphosphate decarboxylase. Org Lett. 2006 Mar 16;8(6):1013-6.