ID: ALA3492487

Max Phase: Preclinical

Molecular Formula: C17H21N3O4

Molecular Weight: 331.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(OCCC(=O)N2CCOCC2c2ncon2)cc1C

Standard InChI:  InChI=1S/C17H21N3O4/c1-12-3-4-14(9-13(12)2)23-7-5-16(21)20-6-8-22-10-15(20)17-18-11-24-19-17/h3-4,9,11,15H,5-8,10H2,1-2H3

Standard InChI Key:  YLVYOPMCLCUVQN-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: 331.37

Molecular Weight (Monoisotopic): 331.1532

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 77.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -1.55

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