ID: ALA3492555

Max Phase: Preclinical

Molecular Formula: C18H22N2O4

Molecular Weight: 330.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCOC1CCCCC1)c1ccc(-c2ccco2)[nH]c1=O

Standard InChI:  InChI=1S/C18H22N2O4/c21-17(19-10-12-23-13-5-2-1-3-6-13)14-8-9-15(20-18(14)22)16-7-4-11-24-16/h4,7-9,11,13H,1-3,5-6,10,12H2,(H,19,21)(H,20,22)

Standard InChI Key:  MNHKBYWBQKSSDP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 330.38

Molecular Weight (Monoisotopic): 330.1580

AlogP: 2.71

#Rotatable Bonds: 6

Polar Surface Area: 84.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.32

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