DDD01301892

ID: ALA3494120

Chembl Id: CHEMBL3494120

PubChem CID: 56780810

Max Phase: Preclinical

Molecular Formula: C15H19N5O

Molecular Weight: 285.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnn(C2CN(CC(=O)NCc3ccccn3)C2)c1

Standard InChI:  InChI=1S/C15H19N5O/c1-12-6-18-20(8-12)14-9-19(10-14)11-15(21)17-7-13-4-2-3-5-16-13/h2-6,8,14H,7,9-11H2,1H3,(H,17,21)

Standard InChI Key:  CLJYWDIOKICDKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3494120

   2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]-N-(pyridin-2-ylmethyl)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: 285.35

Molecular Weight (Monoisotopic): 285.1590

AlogP: 0.76

#Rotatable Bonds: 5

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: 5.34

CX LogP: 0.30

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -2.38

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