DDD01302003

ID: ALA3494230

Chembl Id: CHEMBL3494230

PubChem CID: 47045451

Max Phase: Preclinical

Molecular Formula: C11H8F3N3O3

Molecular Weight: 287.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(NC(=O)c2ccc(OC(F)(F)F)cc2)n1

Standard InChI:  InChI=1S/C11H8F3N3O3/c1-6-15-10(20-17-6)16-9(18)7-2-4-8(5-3-7)19-11(12,13)14/h2-5H,1H3,(H,15,16,17,18)

Standard InChI Key:  WMHXWPPLCJLKIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494230

   N-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(trifluoromethoxy)benzamide

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: 287.20

Molecular Weight (Monoisotopic): 287.0518

AlogP: 2.53

#Rotatable Bonds: 3

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.95

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -2.09

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