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
Structure
3D MOL 2D MOL
#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
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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.