Details of the Drug

General Information of Drug (ID: DMNZ37C)

• Drug Name: N-Tridecanoic Acid
• Synonyms: TRIDECANOIC ACID; 638-53-9; n-Tridecanoic acid; Tridecylic acid; n-Tridecoic acid; NSC 25955; UNII-19936LIY2V; EINECS 211-341-1; NSC 69131; BRN 0508317; AI3-04166; CHEBI:45919; SZHOJFHSIKHZHA-UHFFFAOYSA-N; 19936LIY2V; 68002-90-4; C13:0; n-Tridecanoic acid, 97%; Tridecanoic acid, > Tridecanoic acid anion; WLN: QV12; Fatty acids, C10-16; C10-16 fatty acids; Tridecylate; Carboxylic acids, C10-16; tridecoic acid; n-Tridecanoate; n-Tridecoate; (C10-C16) Carboxylic acid; (C10-C16)Alkylcarboxylic acid; EINECS 268-105-6

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 214.34
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H26O2
  IUPAC Name: tridecanoic acid
  Canonical SMILES: CCCCCCCCCCCCC(=O)O
  InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
  InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12530
  ChEBI ID: CHEBI:45919
  CAS Number: 638-53-9
  UNII: 19936LIY2V
  DrugBank ID: DB02448
  TTD ID: D06YGT

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]
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_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] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.