DDD01300324

ID: ALA3492567

Chembl Id: CHEMBL3492567

PubChem CID: 47459238

Max Phase: Preclinical

Molecular Formula: C12H9F3N2O3

Molecular Weight: 286.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(F)(F)F)c1ccc(-c2ccco2)[nH]c1=O

Standard InChI:  InChI=1S/C12H9F3N2O3/c13-12(14,15)6-16-10(18)7-3-4-8(17-11(7)19)9-2-1-5-20-9/h1-5H,6H2,(H,16,18)(H,17,19)

Standard InChI Key:  AKEXASOLJMAJMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3492567

   6-(furan-2-yl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide

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: 286.21

Molecular Weight (Monoisotopic): 286.0565

AlogP: 1.93

#Rotatable Bonds: 3

Polar Surface Area: 75.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: ┄

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -2.03

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