Details of the Drug

General Information of Drug (ID: DMEAB03)

Drug Name

1,2-dioctanoyl-sn-glycerol

Synonyms

60514-48-9; Dicaprylglyceride; sn-1,2-Dioctanoylglycerol; (S)-3-Hydroxypropane-1,2-diyl dioctanoate; 1,2-Dicapryloyl-sn-glycerol; D-alpha,beta-Dicaprylin; BRN 1714754; CHEMBL55267; CHEBI:76979; Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-; DG(8:0/8:0/0:0); sn-1,2-dicaprilin; A-Dicaprylin; AC1L3XZK; 1,2-octanoyl-sn-diglyceride; CBiol_001868; KBioGR_000011; BSPBio_001291; KBioSS_000011; 4-02-00-00990 (Beilstein Handbook Reference); SCHEMBL466152

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)

344.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H36O5
IUPAC Name: [(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate
Canonical SMILES: CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
InChIKey: ZQBULZYTDGUSSK-KRWDZBQOSA-N

Cross-matching ID

PubChem CID: 148879
ChEBI ID: CHEBI:76979
CAS Number: 60514-48-9
TTD ID: D07ANB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein kinase C alpha (PRKCA)	TTFJ8Q1	KPCA_HUMAN	Inhibitor	[2]

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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: 2435).
2	Design, synthesis, and biological activity of isophthalic acid derivatives targeted to the C1 domain of protein kinase C. J Med Chem. 2009 Jul 9;52(13):3969-81.