Tetradecanoic acid (2S,3R)-2-(2-hydroxy-ethyl)-5-oxo-tetrahydro-furan-3-yl ester

ID: ALA281660

Chembl Id: CHEMBL281660

PubChem CID: 44278002

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]1CCO

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

Standard InChI Key:  RQOIOGONYBLGPL-ZWKOTPCHSA-N

Associated Targets(Human)

PRKCA Tchem Protein kinase C alpha (5923 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Prkca Protein kinase C (PKC) (359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Prkca Protein kinase C alpha (23 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: 15
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: 0.35Np Likeness Score: 1.16

References

1. Lee J, Sharma R, Teng K, Lewin NE, Blumberg PM, Marquez VE.  (1994)  Conformationally constrained analogues of dag .8. Changes in PK-C binding affinity produced by isosteric groups of the 3-O-acyl function in 2-deoxy-L-ribonolactones,  (11): [10.1016/S0960-894X(01)80364-4]
2. Sharma R, Marquez VE, Milne GW, Lewin NE, Blumberg PM.  (1993)  Conformationally constrained analogues of diacylglycerol. 5. 2,5-Dideoxy-3-O-tetradecanoyl-D-galactono-1,4-lactone: A superior homologue of 3-O-tetradecanoyl-2-deoxy-L-ribonolactone with PK-C binding affinity.,  (10): [10.1016/S0960-894X(01)81002-7]

Source