Details of the Drug

General Information of Drug (ID: DM9C8KQ)

Drug Name
Lauric Acid
Synonyms
lauric acid; DODECANOIC ACID; 143-07-7; n-Dodecanoic acid; Dodecylic acid; Vulvic acid; Laurostearic acid; Dodecoic acid; Duodecylic acid; 1-Undecanecarboxylic acid; Aliphat No. 4; Neo-fat 12; C12 fatty acid; Ninol AA62 Extra; Wecoline 1295; Neo-fat 12-43; Hydrofol acid 1295; Hydrofol acid 1255; Duodecyclic acid; Hystrene 9512; Dodecylcarboxylate; Lauric acid (natural); Univol U-314; Lauric acid, pure; Coconut oil fatty acids; ABL; Undecane-1-carboxylic acid; Laurinsaeure; NSC-5026; CCRIS 669; C-1297; UNII-1160N9NU9U; n-Dodecanoate
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): 0 Molecular Weight (mw) 200.32
Topological Polar Surface Area (xlogp) 4.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H24O2
IUPAC Name
dodecanoic acid
Canonical SMILES
CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey
POULHZVOKOAJMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3893
ChEBI ID
CHEBI:30805
CAS Number
143-07-7
DrugBank ID
DB03017
TTD ID
D0N0UC
INTEDE ID
DR2290

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF) TTRFV0W FABF_ECOLI Inhibitor [2]
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [2]
Hepatocyte nuclear factor 4-alpha (HNF4A) TT2F3CD HNF4A_HUMAN Inhibitor [2]
Lactotransferrin (LTF) TTSZDQU TRFL_HUMAN Inhibitor [2]
Lymphocyte antigen 96 (LY96) TT8S9AV LY96_HUMAN Inhibitor [2]
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA) TTPH97Y FAB1_MYCTU Inhibitor [2]
Toll-like receptor 4 (TLR4) TTISGCA TLR4_HUMAN Inhibitor [2]
Virus Genome polyprotein (Viru POL) TTVBE0F POLG_HRV1A Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 107L2 (cyp107)
Main DME 		DECT13Q PIKC_STRVZ Substrate [3], [4]
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 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: 5534).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 The metagenome of Caracolus marginella gut microbiome using culture independent approaches and shotgun sequencing. Data Brief. 2017 Nov 22;16:501-505.
4 Structural insights into the binding of lauric acid to CYP107L2 from Streptomyces avermitilis. Biochem Biophys Res Commun. 2017 Jan 22;482(4):902-908.
5 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
6 HNF4alpha antagonists discovered by a high-throughput screen for modulators of the human insulin promoter. Chem Biol. 2012 Jul 27;19(7):806-18.
7 D-Tyrosine as a chiral precusor to potent inhibitors of human nonpancreatic secretory phospholipase A2 (IIa) with antiinflammatory activity. Chembiochem. 2003 Mar 3;4(2-3):181-5.
8 Discovery of multitarget inhibitors by combining molecular docking with common pharmacophore matching. J Med Chem. 2008 Dec 25;51(24):7882-8.
9 A new cacospongionolide inhibitor of human secretory phospholipase A2 from the Tyrrhenian sponge Fasciospongia cavernosa and absolute configuration... J Nat Prod. 1998 Jul;61(7):931-5.
10 New sesquiterpene derivatives from the sponge Dysidea species with a selective inhibitor profile against human phospholipase A2 and other leukocyte... J Nat Prod. 2001 May;64(5):612-5.
11 Characterization of ochratoxin A transport by human organic anion transporters. Life Sci. 2001 Sep 21;69(18):2123-35.
12 Talactoferrin alfa, a recombinant human lactoferrin promotes healing of diabetic neuropathic ulcers: a phase 1/2 clinical study. Am J Surg. 2007 Jan;193(1):49-54.
13 The synthetic N-terminal peptide of human lactoferrin, hLF(1-11), is highly effective against experimental infection caused by multidrug-resistant Acinetobacter baumannii. Antimicrob Agents Chemother. 2004 Dec;48(12):4919-21.
14 Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5.
15 Allergy Therapeutics PLC. News Announcement. Allergy Therapeutics. Clinical Trials. Allergy Therapeutics PLC. 11 October 2006.
16 Trial Watch: Experimental Toll-like receptor agonists for cancer therapy. Oncoimmunology. 2012 August 1; 1(5): 699-716.
17 Clinical pipeline report, company report or official report of Takeda (2009).
18 Small molecule modulators of toll-like receptors. J Med Chem. 2008 Nov 13;51(21):6621-6.
19 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
20 Phase I study of OM-174, a lipid A analogue, with assessment of immunological response, in patients with refractory solid tumors. BMC Cancer. 2013 Apr 2;13:172.
21 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. (Target id: 1754).
22 Eritoran insight for influenza treatment. SciBX 6(19); doi:10.1038/scibx.2013.453. May 16 2013
23 Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 2012 Jan;40(Database issue):D1128-36.