ID: ALA597490

Max Phase: Preclinical

Molecular Formula: C28H48O7

Molecular Weight: 496.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H48O7/c1-27(2,3)26(32)34-22-28(21-29)20-23(25(31)35-28)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24(30)33-4/h18,29H,5-17,19-22H2,1-4H3/b23-18+

Standard InChI Key:  HDWICMYJUIDXOY-PTGBLXJZSA-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: 496.69

Molecular Weight (Monoisotopic): 496.3400

AlogP: 5.81

#Rotatable Bonds: 18

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 0.99

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