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]
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) 18
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
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
CHEMBL76979
CAS Number
60514-48-9
TTD ID
D07ANB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
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: 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.