ID: ALA203524

Max Phase: Preclinical

Molecular Formula: C22H38O5

Molecular Weight: 382.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(C/C=C1/C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C

Standard InChI:  InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9-/t22-/m1/s1

Standard InChI Key:  XKEOGEXDEKIDNA-JVGWPHRLSA-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: 382.54

Molecular Weight (Monoisotopic): 382.2719

AlogP: 4.28

#Rotatable Bonds: 9

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: 5.59

CX LogD: 5.59

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 1.16

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