ID: ALA383708

Max Phase: Preclinical

Molecular Formula: C25H44O5

Molecular Weight: 424.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H44O5/c1-6-7-8-9-10-11-23(27)29-18-25(17-26)16-22(24(28)30-25)13-12-21(14-19(2)3)15-20(4)5/h13,19-21,26H,6-12,14-18H2,1-5H3/b22-13+

Standard InChI Key:  UJBGCVAQDSYQPK-LPYMAVHISA-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: 424.62

Molecular Weight (Monoisotopic): 424.3189

AlogP: 5.59

#Rotatable Bonds: 15

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: 1.24

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