ID: ALA380661

Max Phase: Preclinical

Molecular Formula: C24H34O5

Molecular Weight: 402.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(C/C=C1\CC(CO)(COC(=O)c2ccccc2)OC1=O)CC(C)C

Standard InChI:  InChI=1S/C24H34O5/c1-17(2)12-19(13-18(3)4)10-11-21-14-24(15-25,29-23(21)27)16-28-22(26)20-8-6-5-7-9-20/h5-9,11,17-19,25H,10,12-16H2,1-4H3/b21-11+

Standard InChI Key:  BKNVHJDEURXREP-SRZZPIQSSA-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: 402.53

Molecular Weight (Monoisotopic): 402.2406

AlogP: 4.55

#Rotatable Bonds: 10

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: 1.03

References

1. Lee J, Kang JH, Han KC, Kim Y, Kim SY, Youn HS, Mook-Jung I, Kim H, Lo Han JH, Ha HJ, Kim YH, Marquez VE, Lewin NE, Pearce LV, Lundberg DJ, Blumberg PM..  (2006)  Branched diacylglycerol-lactones as potent protein kinase C ligands and alpha-secretase activators.,  49  (6): [PMID:16539391] [10.1021/jm0509391]

Source

Source(1):

• Scientific Literature