Details of the Drug

General Information of Drug (ID: DMO9BUR)

Drug Name

P'-geranyl 3,5,8-trihydroxy-3-methyloctanate 8-diphosphate

Synonyms

GTPL3210; P'-geranyl 3,5,8-trihydroxy-3-methyloctanate 8-diphosphate; 8-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methyloctanoic acid

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

502.4

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C19H36O11P2
IUPAC Name: 8-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methyloctanoic acid
Canonical SMILES: CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)OCCCC(CC(C)(CC(=O)O)O)O)/C)C
InChI: InChI=1S/C19H36O11P2/c1-15(2)7-5-8-16(3)10-12-29-32(26,27)30-31(24,25)28-11-6-9-17(20)13-19(4,23)14-18(21)22/h7,10,17,20,23H,5-6,8-9,11-14H2,1-4H3,(H,21,22)(H,24,25)(H,26,27)/b16-10+
InChIKey: FPMYZHYONYFBNX-MHWRWJLKSA-N

Cross-matching ID

PubChem CID: 11498992
TTD ID: D00ZWA

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 3210).
2	Bifunctional inhibitors of mevalonate kinase and mevalonate 5-diphosphate decarboxylase. Org Lett. 2006 Mar 16;8(6):1013-6.