Tetradecanoic acid (2R,3S)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-ylmethyl ester

ID: ALA29762

Chembl Id: CHEMBL29762

PubChem CID: 44277992

Max Phase: Preclinical

Molecular Formula: C20H36O5

Molecular Weight: 356.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

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

Standard InChI Key:  SOJHGWXRSGZBHF-ROUUACIJSA-N

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: 4.15#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: 4.52CX LogD: 4.52
Aromatic Rings: Heavy Atoms: 25QED Weighted: 0.35Np Likeness Score: 1.15

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]

Source