ID: ALA3490602

Max Phase: Preclinical

Molecular Formula: C17H18N4O

Molecular Weight: 294.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc2c(nn1)CCN(C(=O)C1CCc3ccccc31)C2

Standard InChI:  InChI=1S/C17H18N4O/c18-16-9-12-10-21(8-7-15(12)19-20-16)17(22)14-6-5-11-3-1-2-4-13(11)14/h1-4,9,14H,5-8,10H2,(H2,18,20)

Standard InChI Key:  VNUPZICIBAFUEZ-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: 294.36

Molecular Weight (Monoisotopic): 294.1481

AlogP: 1.67

#Rotatable Bonds: 1

Polar Surface Area: 72.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.76

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