Details of the Drug

General Information of Drug (ID: DM31YGM)

Drug Name
Monoctanoin component C
Synonyms
DICAPRYLIN; MONOCTANOIN COMPONENT C; 1069-87-0; 3-Hydroxypropane-1,2-diyl dioctanoate; 36354-80-0; diC8; Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester; 1,2-Dicapryloylglycerol; 1,2-Dioctanoyl-rac-glycerol; 1,2-Dioctanoin; Octanoin, 1,2-di-; Glycerol 1,2-dicaprylate; AC1Q5YA4; SCHEMBL825310; CHEMBL24609; AC1L1B82; CTK4A4899; ZQBULZYTDGUSSK-UHFFFAOYSA-N; HSCI1_000084; IN1353; AKOS027383004; ACM36354800; (3-hydroxy-2-octanoyloxypropyl) octanoate; FT-0748382; 1-hydroxy-3-(octanoyloxy)propan-2-yl octa
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
Topological Polar Surface Area (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
(3-hydroxy-2-octanoyloxypropyl) octanoate
Canonical SMILES
CCCCCCCC(=O)OCC(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
InChIKey
ZQBULZYTDGUSSK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1323
CAS Number
1069-87-0
TTD ID
D08GFG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C gamma (PRKCG) TTRFOXJ KPCG_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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
Protein kinase C gamma (PRKCG) DTT PRKCG 9.42E-04 0.06 0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and characterization of the second cysteine-rich region of mouse skin PKCGh, Bioorg. Med. Chem. Lett. 6(4):353-356 (1996).
2 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
3 Evaluation of differential hypoxic cytotoxicity and electrochemical studies of nitro 5-deazaflavins, Bioorg. Med. Chem. Lett. 5(18):2155-2160 (1995).
4 Bisindolylmaleimide inhibitors of protein kinase C. Further conformational restriction of a tertiary amine side chain, Bioorg. Med. Chem. Lett. 4(11):1303-1308 (1994).
5 Synthesis of bisindolylmaleimide macrocycles, Bioorg. Med. Chem. Lett. 5(18):2093-2096 (1995).
6 Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides. J Med Chem. 1992 Jan;35(1):177-84.
7 Protein kinase C epsilon regulates gamma-aminobutyrate type A receptor sensitivity to ethanol and benzodiazepines through phosphorylation of gamma2... J Biol Chem. 2007 Nov 9;282(45):33052-63.
8 Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.