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]
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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: CHEBI:16057
CAS Number: 358-72-5
DrugBank ID: DB01785
TTD ID: D01XBZ

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]

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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]
Mevalonate kinase (MVK)	OTHJCUKT	KIME_HUMAN	Gene/Protein Processing	[4]
Tumor necrosis factor receptor superfamily member 1B (TNFRSF1B)	OTDS2EAR	TNR1B_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
4	Post-translational regulation of mevalonate kinase by intermediates of the cholesterol and nonsterol isoprene biosynthetic pathways. J Lipid Res. 1997 Nov;38(11):2216-23.