Acetic acid (2S,3R)-2-hydroxymethyl-6-oxo-5-tetradecyl-tetrahydro-pyran-3-yl ester

ID: ALA81971

Chembl Id: CHEMBL81971

PubChem CID: 44317437

Max Phase: Preclinical

Molecular Formula: C22H40O5

Molecular Weight: 384.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCC1C[C@@H](OC(C)=O)[C@H](CO)OC1=O

Standard InChI:  InChI=1S/C22H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(26-18(2)24)21(17-23)27-22(19)25/h19-21,23H,3-17H2,1-2H3/t19?,20-,21+/m1/s1

Standard InChI Key:  CRTQJTZZVKYKIS-JUODMZLFSA-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: 384.56Molecular Weight (Monoisotopic): 384.2876AlogP: 4.93#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: 5.65CX LogD: 5.65
Aromatic Rings: Heavy Atoms: 27QED Weighted: 0.32Np Likeness Score: 1.45

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