5-Isobutoxy-3-(3-phenoxyphenyl)-1,3,4-oxadiazol-2(3H)-one

ID: ALA4752727

Chembl Id: CHEMBL4752727

PubChem CID: 162652576

Max Phase: Preclinical

Molecular Formula: C18H18N2O4

Molecular Weight: 326.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)COc1nn(-c2cccc(Oc3ccccc3)c2)c(=O)o1

Standard InChI:  InChI=1S/C18H18N2O4/c1-13(2)12-22-17-19-20(18(21)24-17)14-7-6-10-16(11-14)23-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3

Standard InChI Key:  NTKITYWRNPRNFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752727

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.35

Molecular Weight (Monoisotopic): 326.1267

AlogP: 3.65

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.02

References

1. Point V,Bénarouche A,Zarrillo J,Guy A,Magnez R,Fonseca L,Raux B,Leclaire J,Buono G,Fotiadu F,Durand T,Carrière F,Vaysse C,Couëdelo L,Cavalier JF.  (2016)  Slowing down fat digestion and absorption by an oxadiazolone inhibitor targeting selectively gastric lipolysis.,  123  [PMID:27543878] [10.1016/j.ejmech.2016.08.009]

2. Cavalier JF, Spilling CD, Durand T, Camoin L, Canaan S..  (2021)  Lipolytic enzymes inhibitors: A new way for antibacterial drugs discovery.,  209  [PMID:33071055] [10.1016/j.ejmech.2020.112908]

Source

Source(1):

• Scientific Literature