ID: ALA596827

Max Phase: Preclinical

Molecular Formula: C23H40O6

Molecular Weight: 412.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H40O6/c1-22(2,3)21(27)28-18-23(17-25)16-19(20(26)29-23)14-12-10-8-6-4-5-7-9-11-13-15-24/h14,24-25H,4-13,15-18H2,1-3H3/b19-14+

Standard InChI Key:  BILGEJGOAACGBI-XMHGGMMESA-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: 412.57

Molecular Weight (Monoisotopic): 412.2825

AlogP: 4.07

#Rotatable Bonds: 14

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 1.20

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