Details of the Drug

General Information of Drug (ID: DMP5I47)

Drug Name
Dimethylallyl Diphosphate
Synonyms
di-CH3-allyl-PPi; dimethylallyl-PP; prenyl diphosphate trianion; delta-Prenyl diphosphate; prenyl-diphosphate; delta2-isopentenyl-diphosphate; prenyl diphosphate(3-); prenyl pyrophosphate trianion; polycis-polyprenyl diphosphate; GTPL3049; CHEBI:83374; CHEBI:57623; CTK4H5497; CHEBI:58914; CBIDRCWHNCKSTO-UHFFFAOYSA-K; Dimethylallyl pyrophosphate trianion; an all-trans-polyprenyl diphosphate; 3-methylbut-2-en-1-yl diphosphate; all-cis-polyprenyl diphosphate(3-); poly-cis-polyprenyl diphosphate(3-); all-trans-polyprenyl diphospha
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): 0 Molecular Weight (mw) 246.09
Logarithm of the Partition Coefficient (xlogp) -1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C5H12O7P2
IUPAC Name
3-methylbut-2-enyl phosphono hydrogen phosphate
Canonical SMILES
CC(=CCOP(=O)(O)OP(=O)(O)O)C
InChI
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
CBIDRCWHNCKSTO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
647
ChEBI ID
CHEMBL343480
CAS Number
358-72-5
DrugBank ID
DB01785
TTD ID
D01XBZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Geranyltranstransferase (FDPS) TTIKWV4 FPPS_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Interleukin-12 receptor subunit beta-1 (IL12RB1) OTM1IJO2 I12R1_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor receptor superfamily member 1B (TNFRSF1B) OTDS2EAR TNR1B_HUMAN Gene/Protein Processing [3]
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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 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: 3049).
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Vgamma9/Vdelta2 T lymphocytes in Italian patients with Beh?et's disease: evidence for expansion, and tumour necrosis factor receptor II and interleukin-12 receptor beta1 expression in active disease. Arthritis Res Ther. 2003;5(5):R262-8. doi: 10.1186/ar785. Epub 2003 Jun 30.