Details of the Drug

General Information of Drug (ID: DM2FLRQ)

• Drug Name: DIDODECANOYLPHLOROGLUCINOL
• Synonyms: DIDODECANOYLPHLOROGLUCINOL; CHEMBL470757; SCHEMBL9188500; MolPort-044-550-959; BDBM50256011; ZINC44417494; 1,1''-(2,4,6-trihydroxy-1,3-phenylene)didodecan-1-one; 1,1'-(2,4,6-trihydroxy-1,3-phenylene)bis-1-dodecanone; 1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bis(dodecan-1-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); 490.7
  Logarithm of the Partition Coefficient (xlogp); 11.6
  Rotatable Bond Count (rotbonds); 22
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C30H50O5
  IUPAC Name: 1-(3-dodecanoyl-2,4,6-trihydroxyphenyl)dodecan-1-one
  Canonical SMILES: CCCCCCCCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCCCCCCCC)O
  InChI: InChI=1S/C30H50O5/c1-3-5-7-9-11-13-15-17-19-21-24(31)28-26(33)23-27(34)29(30(28)35)25(32)22-20-18-16-14-12-10-8-6-4-2/h23,33-35H,3-22H2,1-2H3
  InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9957245
  TTD ID: D0J2EE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Group IIA phospholipase A2 (GIIA sPLA2)	TTO8QRU	PA2GA_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
Group IIA phospholipase A2 (GIIA sPLA2)	DTT	PLA2G2A	6.13E-08	-0.54	-0.33

References

• [1] Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA. Bioorg Med Chem Lett. 2008 Oct 15;18(20):5415-9.