1-[4-(4,5-Dihydro-1,2,4(4H)-5-oxo-oxadiazol-3-yl)benzyl]-4-octadecanoylpipe razin-2-one

ID: ALA1094903

Chembl Id: CHEMBL1094903

PubChem CID: 136086770

Max Phase: Preclinical

Molecular Formula: C31H48N4O4

Molecular Weight: 540.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)C(=O)C1

Standard InChI:  InChI=1S/C31H48N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(36)35-23-22-34(29(37)25-35)24-26-18-20-27(21-19-26)30-32-31(38)39-33-30/h18-21H,2-17,22-25H2,1H3,(H,32,33,38)

Standard InChI Key:  RTRJFJRNKWSCGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1094903

   ---

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: 540.75

Molecular Weight (Monoisotopic): 540.3676

AlogP: 6.46

#Rotatable Bonds: 19

Polar Surface Area: 99.51

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.93

CX Basic pKa: ┄

CX LogP: 7.15

CX LogD: 6.30

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.92

References

1. Meddad-Belhabich N, Aoun D, Djimdé A, Redeuilh C, Dive G, Massicot F, Chau F, Heymans F, Lamouri A..  (2010)  Design of new potent and selective secretory phospholipase A(2) inhibitors. 6-Synthesis, structure-activity relationships and molecular modelling of 1-substituted-4-[4,5-dihydro-1,2,4-(4H)-oxadiazol-5-one-3-yl(methyl)]-functionalized aryl piperazin/one/dione derivatives.,  18  (10): [PMID:20417107] [10.1016/j.bmc.2010.03.049]

Source

Source(1):

• Scientific Literature