(E)-(2-(hydroxymethyl)-5-oxo-4-(8-(pentyloxy)octylidene)tetrahydrofuran-2-yl)methyl pivalate

ID: ALA597633

Chembl Id: CHEMBL597633

PubChem CID: 46230972

Max Phase: Preclinical

Molecular Formula: C24H42O6

Molecular Weight: 426.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCOCCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O

Standard InChI:  InChI=1S/C24H42O6/c1-5-6-12-15-28-16-13-10-8-7-9-11-14-20-17-24(18-25,30-21(20)26)19-29-22(27)23(2,3)4/h14,25H,5-13,15-19H2,1-4H3/b20-14+

Standard InChI Key:  BLWSKYNXCIWAJB-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA597633

   (E)-(2-(hydroxymethyl)-5-oxo-4-(8-(pentyloxy)octylidene)tetrahydrofuran-2-yl)methyl pivalate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.59

Molecular Weight (Monoisotopic): 426.2981

AlogP: 4.73

#Rotatable Bonds: 15

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: 1.01

References

1. Kang JH, Kim Y, Won SH, Park SK, Lee CW, Kim HM, Lewin NE, Perry NA, Pearce LV, Lundberg DJ, Surawski RJ, Blumberg PM, Lee J..  (2010)  Polar 3-alkylidene-5-pivaloyloxymethyl-5'-hydroxymethyl-gamma-lactones as protein kinase C ligands and antitumor agents.,  20  (3): [PMID:20045644] [10.1016/j.bmcl.2009.12.058]

Source

Source(1):

• Scientific Literature