Details of the Drug

General Information of Drug (ID: DMAKP20)

Drug Name

eicosatetranoic acid

Synonyms

ETYA; 5,8,11,14-eicosatetraynoic acid; 1191-85-1; icosa-5,8,11,14-tetraynoic acid; Octadehydroarachidonic acid; eicosatetranoic acid; MLS000069514; SMR000058640; MLS-0002886.0001; Ro 31428; Ro 3-1428; Opera_ID_402; AC1Q5VYB; Spectrum5_001952; cid_1780; CBiol_001864; SCHEMBL68751; KBioSS_000169; BSPBio_001449; KBioGR_000169; GTPL2669; CHEMBL458328; BML2-F04; AC1L1C80; CTK0H5766; CHEBI:94483; KBio3_000338; KBio2_002737; KBio3_000337; KBio2_005305; KBio2_000169; BDBM31752; DTXSID20152318; MGLDCXPLYOWQRP-UHFFFAOYSA-N; HMS3402I11; Bio1_001128

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

296.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H24O2
IUPAC Name: icosa-5,8,11,14-tetraynoic acid
Canonical SMILES: CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
InChI: InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)
InChIKey: MGLDCXPLYOWQRP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1780
ChEBI ID: CHEBI:94483
CAS Number: 1191-85-1
TTD ID: D0G9IP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Liver carboxylesterase 1 (CES1)	OT9L0LR8	EST1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Peroxisome proliferator-activated receptor alpha (PPARA)	DTT	PPARA	1.74E-01	-0.17	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

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: 2669).
2	PPAR alpha structure-function relationships derived from species-specific differences in responsiveness to hypolipidemic agents. Biol Chem. 1997 Jul;378(7):651-5.
3	Cloning of the human cholesteryl ester hydrolase promoter: identification of functional peroxisomal proliferator-activated receptor responsive elements. Biochem Biophys Res Commun. 2001 Jun 22;284(4):1065-70.