Details of the Drug

General Information of Drug (ID: DMSZ1RB)

Drug Name
phytanic acid
Synonyms
PHYTANIC ACID; 3,7,11,15-Tetramethylhexadecanoic acid; Phytanate; 14721-66-5; Phytanoic acid; RLCKHJSFHOZMDR-UHFFFAOYSA-N; 3,7,11,15-Tetramethyl-hexadecansaeure; 3,7,11,15-tetramethyl-hexadecanoic acid; Hexadecanoic acid, 3,7,11,15-tetramethyl-; Phytanoate; NSC 108698; Methylated phytanic acid; AC1L1BZT; SCHEMBL7888; GTPL2813; CHEBI:16285; CTK6A7614; MolPort-003-959-253; HMS3649L09; BDBM119875; NSC108698; MFCD00133772; 1986AH; 3,11,15-Tetramethylhexadecanoic acid; 3,7,11,15-tetramethylhexadecoanoate; AKOS028114496; NSC-108698
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 312.5
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H40O2
IUPAC Name
3,7,11,15-tetramethylhexadecanoic acid
Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChI
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
InChIKey
RLCKHJSFHOZMDR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
26840
ChEBI ID
CHEMBL16285
CAS Number
14721-66-5
TTD ID
D05JXE
INTEDE ID
DR2399
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor RXR-alpha (RXRA) TT6PEUO RXRA_HUMAN Agonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 121A1 (cyp121)
Main DME 		DE87ZNW CP121_MYCTU Substrate [3]
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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: 2813).
2 Phytanic acid is a retinoid X receptor ligand. Eur J Biochem. 1996 Feb 15;236(1):328-33.
3 Function, essentiality, and expression of cytochrome P450 enzymes and their cognate redox partners in Mycobacterium tuberculosis: are they drug targets? Appl Microbiol Biotechnol. 2019 May;103(9):3597-3614.