Details of the Drug

General Information of Drug (ID: DMMILJS)

• Drug Name: 2-hydroxyoctanoic acid
• Synonyms: 2-Hydroxyoctanoic acid; 617-73-2; 2-Hydroxycaprylic acid; 2-Hydroxy-n-octanoic Acid; hydroxycaprylic acid; 2-hydroxy caprylic acid; Hydroxyoctanoate; 2-hydroxy-octanoic acid; Octanoic acid, hydroxy-; alpha-Hydroxycaprylic acid; 2-Hydroxyoctanoate; alpha-Hydroxyoctanoic acid; (+/-)-2-Hydroxyoctanoic acid; JKRDADVRIYVCCY-UHFFFAOYSA-N; MFCD00014410; 2-Hydroxycaprylate; alpha-Hydroxyoctanoate; alpha-Hydroxycaprylate; 2-hydroxyoctans; Octanoic acid, 2-hydroxy-; a-Hydroxycaprylate; a-Hydroxyoctanoate; EINECS 210-524-3; NSC 189703

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 160.21
  Topological Polar Surface Area (xlogp); 2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H16O3
  IUPAC Name: 2-hydroxyoctanoic acid
  Canonical SMILES: CCCCCCC(C(=O)O)O
  InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
  InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 94180
  ChEBI ID: CHEBI:86543
  CAS Number: 617-73-2
  TTD ID: D0Q3QI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxycarboxylic acid receptor 3 (HCAR3)	TT8WFXV	HCAR3_HUMAN	Agonist	[2]

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: 5796).
• [2] Deorphanization of GPR109B as a receptor for the beta-oxidation intermediate 3-OH-octanoic acid and its role in the regulation of lipolysis. J Biol Chem. 2009 Aug 14;284(33):21928-33.
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [4] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [5] Analogues of acifran: agonists of the high and low affinity niacin receptors, GPR109a and GPR109b. J Med Chem. 2007 Apr 5;50(7):1445-8.
• [6] Aromatic D-amino acids act as chemoattractant factors for human leukocytes through a G protein-coupled receptor, GPR109B. Proc Natl Acad Sci U S A. 2009 Mar 10;106(10):3930-4.
• [7] 3-Nitro-4-amino benzoic acids and 6-amino nicotinic acids are highly selective agonists of GPR109b. Bioorg Med Chem Lett. 2007 Dec 1;17(23):6619-22.
• [8] 5-N,N-Disubstituted 5-aminopyrazole-3-carboxylic acids are highly potent agonists of GPR109b. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4207-9.
• [9] 1-Alkyl-benzotriazole-5-carboxylic acids are highly selective agonists of the human orphan G-protein-coupled receptor GPR109b. J Med Chem. 2006 Feb 23;49(4):1227-30.