Details of the Drug

General Information of Drug (ID: DMYX0BL)

Drug Name
MYRISTIC ACID
Synonyms
Tetradecanoic acid; MYRISTIC ACID; 544-63-8; n-Tetradecanoic acid; n-Tetradecoic acid; Crodacid; n-Tetradecan-1-oic acid; 1-Tridecanecarboxylic acid; Univol U 316S; Hydrofol acid 1495; Emery 655; Myristinsaeure; Myristate; tetradecoic acid; Hystrene 9014; Neo-fat 14; Myristic acid (natural); C14 fatty acid; Myristic acid, pure; n-Myristic acid; Tetradecanoate; acide tetradecanoique; NSC 5028; FEMA No. 2764; CCRIS 4724; CH3-[CH2]12-COOH; HSDB 5686; UNII-0I3V7S25AW; Philacid 1400; CHEBI:28875; AI3-15381; Prifac 2942; C14:0; EINECS 208-875-2
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): 2 Molecular Weight (mw) 228.37
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H28O2
IUPAC Name
tetradecanoic acid
Canonical SMILES
CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKey
TUNFSRHWOTWDNC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11005
ChEBI ID
CHEMBL28875
CAS Number
544-63-8
UNII
0I3V7S25AW
DrugBank ID
DB08231
TTD ID
D08OBF
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calmodulin (CALM) TTV3NH6 CALM1_HUMAN ; CALM2_HUMAN ; CALM3_HUMAN Inhibitor [2]
FK506-binding protein 1A (FKBP1A) TTMW94E FKB1A_HUMAN Inhibitor [2]
Hepatocyte nuclear factor 4-alpha (HNF4A) TT2F3CD HNF4A_HUMAN Inhibitor [2]
Human immunodeficiency virus Negative factor (HIV nef) TT4NXYM NEF_HV1A2 Inhibitor [2]
Lymphocyte antigen 96 (LY96) TT8S9AV LY96_HUMAN Inhibitor [2]
Pseudomonas UDP-3-O-acyl-GlcNAc deacetylase (Pseudo lpxC) TT0OFWN LPXC_PSEAE Inhibitor [2]
Recoverin (RCVRN) TTDQTEY RECO_HUMAN Inhibitor [2]
Toll-like receptor 4 (TLR4) TTISGCA TLR4_HUMAN Inhibitor [2]
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_HUMAN Inhibitor [2]
Virus Genome polyprotein (Viru POL) TTVBE0F POLG_HRV1A Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Albumin (ALB) OTVMM513 ALBU_HUMAN Drug Response [3]
Cytochrome P450 4Z1 (CYP4Z1) OTKRGJBG CP4Z1_HUMAN Regulation of Drug Effects [4]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [5]
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
FK506-binding protein 1A (FKBP1A) DTT FKBP1A 9.70E-01 -0.04 -0.09
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: 2806).
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Fatty acids binding to human serum albumin: Changes of reactivity and glycation level of Cysteine-34 free thiol group with methylglyoxal. Chem Biol Interact. 2014 Dec 5;224:42-50. doi: 10.1016/j.cbi.2014.10.008. Epub 2014 Oct 17.
4 Increased expression of CYP4Z1 promotes tumor angiogenesis and growth in human breast cancer. Toxicol Appl Pharmacol. 2012 Oct 1;264(1):73-83. doi: 10.1016/j.taap.2012.07.019. Epub 2012 Jul 25.
5 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.