ID: ALA596829

Max Phase: Preclinical

Molecular Formula: C27H48O6

Molecular Weight: 468.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)OCC1(CO)C/C(=C/CCCCCCCCCCCCCCCO)C(=O)O1

Standard InChI:  InChI=1S/C27H48O6/c1-26(2,3)25(31)32-22-27(21-29)20-23(24(30)33-27)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-28/h18,28-29H,4-17,19-22H2,1-3H3/b23-18-

Standard InChI Key:  DFCYEUFARMLJCI-NKFKGCMQSA-N

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

Properties

Molecular Weight: 468.68

Molecular Weight (Monoisotopic): 468.3451

AlogP: 5.63

#Rotatable Bonds: 18

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: 1.06

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