DDD01302873

ID: ALA3495093

Chembl Id: CHEMBL3495093

PubChem CID: 72119697

Max Phase: Preclinical

Molecular Formula: C17H18N6O2

Molecular Weight: 338.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2

Standard InChI:  InChI=1S/C17H18N6O2/c1-2-23-16(24)9-12-10-22(8-6-13(12)20-23)11-15-19-17(21-25-15)14-5-3-4-7-18-14/h3-5,7,9H,2,6,8,10-11H2,1H3

Standard InChI Key:  MJQLHOIHYUFBQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495093

   2-ethyl-6-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one

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: 338.37

Molecular Weight (Monoisotopic): 338.1491

AlogP: 1.27

#Rotatable Bonds: 4

Polar Surface Area: 89.94

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.09

CX LogP: 1.31

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -2.53

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