DDD01301988

ID: ALA3494216

Chembl Id: CHEMBL3494216

PubChem CID: 53570836

Max Phase: Preclinical

Molecular Formula: C19H24N4O2

Molecular Weight: 340.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCOc1ccccc1)C(=O)CN1CCc2cncnc2C1

Standard InChI:  InChI=1S/C19H24N4O2/c1-22(9-5-11-25-17-6-3-2-4-7-17)19(24)14-23-10-8-16-12-20-15-21-18(16)13-23/h2-4,6-7,12,15H,5,8-11,13-14H2,1H3

Standard InChI Key:  LUJRWNDAYUEAPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494216

   2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-N-methyl-N-(3-phenoxypropyl)acetamide

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

Calculated Properties

Molecular Weight: 340.43

Molecular Weight (Monoisotopic): 340.1899

AlogP: 1.76

#Rotatable Bonds: 7

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.92

CX LogP: 0.93

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.51

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