ID: ALA3492566

Max Phase: Preclinical

Molecular Formula: C17H21N3O5

Molecular Weight: 347.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2ccco2)[nH]c1=O

Standard InChI:  InChI=1S/C17H21N3O5/c1-17(2,3)25-16(23)19-9-8-18-14(21)11-6-7-12(20-15(11)22)13-5-4-10-24-13/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,23)(H,20,22)

Standard InChI Key:  NGZFSNXZMSXLOA-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: 347.37

Molecular Weight (Monoisotopic): 347.1481

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 113.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.43

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