Tetradecanoic acid (2R,4S)-2-hydroxymethyl-6-oxo-tetrahydro-pyran-4-yl ester

ID: ALA78679

Chembl Id: CHEMBL78679

PubChem CID: 44317389

Max Phase: Preclinical

Molecular Formula: C20H36O5

Molecular Weight: 356.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@@H](CO)C1

Standard InChI:  InChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-14-18(16-21)25-20(23)15-17/h17-18,21H,2-16H2,1H3/t17-,18+/m0/s1

Standard InChI Key:  BNGAHEQYKMAXEK-ZWKOTPCHSA-N

Associated Targets(non-human)

PRKCA Protein kinase C alpha (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 356.50Molecular Weight (Monoisotopic): 356.2563AlogP: 4.30#Rotatable Bonds: 14
Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.69CX LogD: 4.69
Aromatic Rings: Heavy Atoms: 25QED Weighted: 0.37Np Likeness Score: 1.22

References

1. Lee J, Lewin NE, Blumberg PM, Marquez VE.  (1994)  Conformationally constrained analogues of diacylglycerol. 9.1 the effect of side-chain orientation on the protein kinase C (PK-C) binding affinity of -lactones,  (20): [10.1016/S0960-894X(01)80399-1]

Source