Details of the Drug

General Information of Drug (ID: DM3YO72)

Drug Name

3-hydroxy-3-methyl-6-phosphohexanoic acid

Synonyms

3-hydroxy-3-methyl-6-phosphonohexanoic acid; 63370-13-8; GTPL3202; SCHEMBL11310701; CTK2A9401; DTXSID80634286; Hexanoic acid, 3-hydroxy-3-methyl-6-phosphono-

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): 0

Molecular Weight (mw)

226.16

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C7H15O6P
IUPAC Name: 3-hydroxy-3-methyl-6-phosphonohexanoic acid
Canonical SMILES: CC(CCCP(=O)(O)O)(CC(=O)O)O
InChI: InChI=1S/C7H15O6P/c1-7(10,5-6(8)9)3-2-4-14(11,12)13/h10H,2-5H2,1H3,(H,8,9)(H2,11,12,13)
InChIKey: XRCIRZGXKWCWNQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23452327
CAS Number: 63370-13-8
TTD ID: D08QCI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphomevalonate kinase (PMVK)	TTXMI0C	PMVK_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

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: 3202).
2	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. (Target id: 641).