DDD01300181

ID: ALA3492425

Chembl Id: CHEMBL3492425

PubChem CID: 75470593

Max Phase: Preclinical

Molecular Formula: C14H14ClN3O4

Molecular Weight: 323.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1cccc(Cl)c1)N1CCOCC1c1ncon1

Standard InChI:  InChI=1S/C14H14ClN3O4/c15-10-2-1-3-11(6-10)21-8-13(19)18-4-5-20-7-12(18)14-16-9-22-17-14/h1-3,6,9,12H,4-5,7-8H2

Standard InChI Key:  PDVVBDLINHGDEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492425

   2-(3-Chlorophenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]ethanone

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: 323.74

Molecular Weight (Monoisotopic): 323.0673

AlogP: 1.70

#Rotatable Bonds: 4

Polar Surface Area: 77.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.92

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data