Details of the Drug

General Information of Drug (ID: DM5CI2P)

• Drug Name: RK-682
• Synonyms: CHEMBL426373; 150627-37-5; (5R)-3-Hexadecanoyl-5-hydroxymethyltetronic acid; (R)-3-Hexadecanoyl-5-hydroxymethyltetronic acid; SCHEMBL4403663; DTXSID50715652; BDBM50093526; ZINC100031544; RK-682, > (5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 368.5
  Logarithm of the Partition Coefficient (xlogp); 6.7
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H36O5
  IUPAC Name: (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
  Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)CO)O
  InChI: InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1
  InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
• Cross-matching ID:
  PubChem CID: 54678922
  CAS Number: 150627-37-5
  TTD ID: D08BSQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[1]

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
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

References

• [1] Prenylflavonoids from Glycyrrhiza uralensis and their protein tyrosine phosphatase-1B inhibitory activities. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5398-401.