(+/+)-1-O-decyl-3-O-[4-(4,5-dihydro-5-oxo-1,2,4-4H-oxadiazol-3-yl)phenyl]-2-Otetradecylglycerol

ID: ALA220842

PubChem CID: 135540866

Max Phase: Preclinical

Molecular Formula: C35H60N2O5

Molecular Weight: 588.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38)

Standard InChI Key:  IVHRCPVPOXPVMJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA220842

   ---

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

Calculated Properties

Molecular Weight: 588.87

Molecular Weight (Monoisotopic): 588.4502

AlogP: 9.65

#Rotatable Bonds: 29

Polar Surface Area: 86.58

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.94

CX Basic pKa: ┄

CX LogP: 11.23

CX LogD: 10.39

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -0.35

References

1. Touaibia M, Djimdé A, Cao F, Boilard E, Bezzine S, Lambeau G, Redeuilh C, Lamouri A, Massicot F, Chau F, Dong CZ, Heymans F..  (2007)  Inhibition of secreted phospholipase A2. 4-glycerol derivatives of 4,5-dihydro-3-(4-tetradecyloxybenzyl)-1,2,4-4H-oxadiazol-5-one with broad activities.,  50  (7): [PMID:17335183] [10.1021/jm060082n]

Source

Source(1):

• Scientific Literature