DDD01299413

ID: ALA3491658

Chembl Id: CHEMBL3491658

PubChem CID: 72119613

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1noc(CN2CCc3nn(C)c(=O)cc3C2)n1

Standard InChI:  InChI=1S/C18H19N5O2/c1-12-5-3-4-6-14(12)18-19-16(25-21-18)11-23-8-7-15-13(10-23)9-17(24)22(2)20-15/h3-6,9H,7-8,10-11H2,1-2H3

Standard InChI Key:  FFGYLYAUCBEJBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3491658

   2-methyl-6-[[3-(2-methylphenyl)-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: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 77.05

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.17

CX LogP: 2.31

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.16

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