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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:2696
CAS Number: 16611-84-0
TTD ID: D0E6JS

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.