Details of the Drug

General Information of Drug (ID: DMAS5BI)

Drug Name
anacardic acid
Synonyms
Anacardic acid C15:3; CHEMBL464925; (8E,11E,14E)-Anacardic acid; NSC638512; 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid; 18654-18-7; 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid; 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid; 6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acid; 8,11,14-Anacardic acid; Anacardic acid IV; AC1NTUKB; 6-(8,11,14-Pentadecatrienyl)salicylic acid; Salicylic acid, 6-(8,11,14-pentadecatrienyl)-; SCHEMBL154720; GTPL6999; Benzoic acid, 2-hydroxy-6-(8,11,14-pentade
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) 348.5
Logarithm of the Partition Coefficient (xlogp) 9.5
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H36O3
IUPAC Name
2-hydroxy-6-pentadecylbenzoic acid
Canonical SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
InChIKey
ADFWQBGTDJIESE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
167551
ChEBI ID
CHEMBL33778
CAS Number
16611-84-0
TTD ID
D0E6JS
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone acetyltransferase KAT2B (KAT2B) TTVK7SB KAT2B_HUMAN Inhibitor [2]
Histone acetyltransferase KAT6B (KAT6B) TTH4VJL KAT6B_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 6999).
2 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: 2737).
3 Small molecule modulators of histone acetyltransferase p300. J Biol Chem. 2003 May 23;278(21):19134-40.