ID: ALA3492463

Max Phase: Preclinical

Molecular Formula: C15H19N3O3

Molecular Weight: 289.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)COCC(NC(=O)c1cnccn1)c1ccco1

Standard InChI:  InChI=1S/C15H19N3O3/c1-11(2)9-20-10-13(14-4-3-7-21-14)18-15(19)12-8-16-5-6-17-12/h3-8,11,13H,9-10H2,1-2H3,(H,18,19)

Standard InChI Key:  AYMIHXFSGWTNPP-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: 289.33

Molecular Weight (Monoisotopic): 289.1426

AlogP: 2.21

#Rotatable Bonds: 7

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.62

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